555-555-5555

Publications

View Prof. Ive Hermans’ Google Scholar for additional publications.

 

6340729 1 journal-of-the-american-chemical-society 50 date 1 103762 https://hermans.engineering.jhu.edu/wp-content/plugins/zotpress/
%7B%22status%22%3A%22success%22%2C%22updateneeded%22%3Afalse%2C%22instance%22%3Afalse%2C%22meta%22%3A%7B%22request_last%22%3A100%2C%22request_next%22%3A50%2C%22used_cache%22%3Atrue%7D%2C%22data%22%3A%5B%7B%22key%22%3A%22JD2B8HKC%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Kiani%20et%20al.%22%2C%22parsedDate%22%3A%222026-06-18%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BKiani%2C%20D.%3B%20Bozkurt%2C%20O.%20D.%3B%20Ibrahim%2C%20F.%3B%20Hong%2C%20J.%3B%20Hoffman%2C%20A.%20S.%3B%20Cater%2C%20H.%20L.%3B%20Kliegle%2C%20G.%20A.%3B%20Bare%2C%20S.%20R.%3B%20Hermans%2C%20I.%3B%20Beckham%2C%20G.%20T.%20Metal%20Oxide-Promoted%20Calcium%20Cuprate%20Catalysts%20for%20Diol%20Oxidative%20Dehydrocyclization%20to%20Lactones.%20%26lt%3Bi%26gt%3BChem%20Catalysis%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2026%26lt%3B%5C%2Fb%26gt%3B%2C%20101777.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.checat.2026.101777%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.checat.2026.101777%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Metal%20oxide-promoted%20calcium%20cuprate%20catalysts%20for%20diol%20oxidative%20dehydrocyclization%20to%20lactones%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Daniyal%22%2C%22lastName%22%3A%22Kiani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ozge%20Deniz%22%2C%22lastName%22%3A%22Bozkurt%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Faysal%22%2C%22lastName%22%3A%22Ibrahim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jiyun%22%2C%22lastName%22%3A%22Hong%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Adam%20S.%22%2C%22lastName%22%3A%22Hoffman%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Henry%20L.%22%2C%22lastName%22%3A%22Cater%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Gabrielle%20A.%22%2C%22lastName%22%3A%22Kliegle%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Simon%20R.%22%2C%22lastName%22%3A%22Bare%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Gregg%20T.%22%2C%22lastName%22%3A%22Beckham%22%7D%5D%2C%22abstractNote%22%3A%22This%20work%20investigates%20structure-function%20relationships%20in%20electronically%20tunable%2C%20redox-active%2C%20basic%20Cu-Ca%20mixed%20metal%20oxide%20catalysts%20for%20oxidative%20dehydrocyclization%20of%20liquid%20diols%20to%20lactones.%20Compositional%20screening%20identified%20Ni2%2B%20and%20Zn2%2B%20as%20effective%20promoters%20that%20increase%20the%20surface%20Cu2%2B%20population%20by%20%5Cu223c1.7%5Cu00d7%20and%20Cu-normalized%20activity%20for%20liquid%201%2C4-butanediol%20conversion%20to%20%5Cu03b3-butyrolactone%20by%20%5Cu223c3%5Cu20134%5Cu00d7.%20In%20situ%20Raman%20spectroscopy%2C%20in%20situ%20X-ray%20absorption%20spectroscopy%20%28XAS%29%2C%20in%20situ%20diffuse-reflectance%20Fourier%20transform%20infrared%20spectroscopy%20%28DRIFTS%29%2C%20ex%20situ%20X-ray%20diffraction%20%28XRD%29%2C%20and%20H2-temperatureprogrammed%20reduction%20%28H2-TPR%29%20show%20that%20Ni2%2B%20or%20Zn2%2B%20incorporation%20promotes%20the%20formation%20of%20Ca0.82Cu1.00O2%20nanoparticles%20under%20mild%20calcination%20conditions.%20This%20cuprate%20phase%20features%20stronger%20and%20shorter%20Cu%5Cu2013O%20bonds%20%281.90%20A%5Cu02da%20%29%20than%20inactive%20bulk%20CuO%20%281.95%20A%5Cu02da%20%29%20and%20square-planar%20Cu2%2BO4%20sites%20with%20enhanced%20dz2%20electrophilicity%2C%20strengthening%20alkoxy%20adsorption.%20Pyridine-DRIFTS%20confirms%20the%20purely%20basic%20nature%20of%20the%20catalyst%20surface%2C%20while%20methanol-DRIFTS%20indicates%20Cu2%2B%20surface%20enrichment%20with%20Ni%20or%20Zn%20promotion%2C%20where%20Cu%5Cu2013O%28Ca%29%5Cu2013Cu%20sites%20can%20exist%20as%20amorphous%20domains%20or%20a%20truncation%20layer%20on%20crystalline%20nanoparticles.%22%2C%22date%22%3A%222026%5C%2F6%5C%2F18%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.checat.2026.101777%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Flinkinghub.elsevier.com%5C%2Fretrieve%5C%2Fpii%5C%2FS2667109326001296%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%2226671093%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222026-06-18T20%3A08%3A07Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2026%5C%2F06%5C%2F1-s2.0-S2667109326001296-ga1_lrg-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22MCJRXEIM%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Alvear%20et%20al.%22%2C%22parsedDate%22%3A%222026-05-15%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BAlvear%2C%20M.%3B%20Ibrahim%2C%20F.%3B%20Stahl%2C%20S.%20S.%3B%20Hermans%2C%20I.%20Mass%20Transfer%20during%20HDPE%20Autoxidation%20and%20the%20Use%20of%20Expanded%20Bed%20Reactor.%20%26lt%3Bi%26gt%3BChemical%20Engineering%20Journal%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2026%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B540%26lt%3B%5C%2Fi%26gt%3B%2C%20177373.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.cej.2026.177373%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.cej.2026.177373%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Mass%20transfer%20during%20HDPE%20autoxidation%20and%20the%20use%20of%20expanded%20bed%20reactor%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Matias%22%2C%22lastName%22%3A%22Alvear%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Faysal%22%2C%22lastName%22%3A%22Ibrahim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Shannon%20S.%22%2C%22lastName%22%3A%22Stahl%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Unlike%20condensation%20polymers%20like%20polyesters%20and%20polyurethanes%2C%20polyolefins%20are%20significantly%20more%20challenging%20to%20break%20down%20to%20their%20respective%20building%20blocks.%20Endothermic%20pyrolysis%20technology%20can%20convert%20such%20polyolefins%20into%20a%20complex%20oil%20that%20can%20be%20catalytically%20converted%20to%20olefins%20and%20aromatics.%20An%20alternative%20to%20this%20energydemanding%20approach%20is%20to%20use%20exothermic%20aerobic%20oxidation.%20A%20challenge%20here%20is%20that%20many%20processes%20require%20the%20use%20of%20solvents%20to%20dissolve%20the%20polymer.%20In%20that%20regard%2C%20it%20is%20worthwhile%20investigating%20solvent-free%20oxyfunctionalization%20of%20polyethylene%20%28PE%29%20to%20alter%20its%20surface%20properties%2C%20making%20it%20more%20compatible%20with%20polar%20environments.%20Direct%20oxidative%20PE%20upgrading%20is%20promising%2C%20but%20most%20reported%20systems%20are%20mass%20transfer%20limited%20or%20rely%20on%20thin%20films%20to%20enable%20oxidation.%20Here%20we%20report%20on%20the%20use%20of%20expanded-bed%20reactor%20architecture%20to%20overcome%20mass%20transfer%20constraints%2C%20enabling%20up%20to%2020%5Cu00d7%20higher%20oxyfunctionalization%20of%20High-Density%20Polyethylene%20%28HDPE%29%2C%20relative%20to%20reactive%20extrusion%20or%20conventional%20batch%20processing.%20Comprehensive%20fractionation%20and%20analysis%20of%20solids%2C%20liquids%2C%20and%20gases%20%28using%20Nuclear%20Magnetic%20Resonance%2C%20Gas%20Chromatography%2C%20Gel%20Permeation%20Chromatography%2C%20and%20Fourier%20Transform%20Infrared%20Spectroscopy%29%20reveals%20a%20distribution%20of%20oxygenated%20functionalities%20%28ketones%2C%20alcohols%2C%20esters%2C%20carboxylic%20acids%2C%20lactones%2C%20and%20aldehydes%29.%20The%20precise%20reactor%20operating%20conditions%20allow%20control%20over%20both%20average%20molecular%20weight%20and%20extent%20of%20oxidation.%20Together%2C%20these%20results%20establish%20expanded%20bed%20reactors%20as%20a%20potentially%20scalable%20platform%20for%20tunable%20PE%20oxyfunctionalization%2C%20unlocking%20a%20path%20to%20partial%20oxidation%20as%20a%20polymer%20feedstock%20conditioning%20step.%22%2C%22date%22%3A%222026-5-15%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.cej.2026.177373%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Flinkinghub.elsevier.com%5C%2Fretrieve%5C%2Fpii%5C%2FS1385894726048345%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%2213858947%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222026-05-28T18%3A35%3A17Z%22%7D%7D%2C%7B%22key%22%3A%22ZHEU52TW%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Dubey%20et%20al.%22%2C%22parsedDate%22%3A%222026-04-23%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BDubey%2C%20P.%3B%20Cortes-Pena%2C%20Y.%20R.%3B%20Alvear%2C%20M.%3B%20Alikhani%2C%20Z.%3B%20Hermans%2C%20I.%3B%20Zavala%20Tejeda%2C%20V.%3B%20Mba%20Wright%2C%20M.%20Data-Driven%20Approaches%20to%20Understand%20the%20Economic%20and%20Environmental%20Impacts%20of%20Fluid%20Catalytic%20Cracking%20Catalyst%20Performance%20for%20Plastic%20Upcycling.%20%26lt%3Bi%26gt%3BACS%20Sustainable%20Chem.%20Eng.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2026%26lt%3B%5C%2Fb%26gt%3B%2C%20acssuschemeng.5c14225.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facssuschemeng.5c14225%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facssuschemeng.5c14225%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Data-Driven%20Approaches%20to%20Understand%20the%20Economic%20and%20Environmental%20Impacts%20of%20Fluid%20Catalytic%20Cracking%20Catalyst%20Performance%20for%20Plastic%20Upcycling%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Pallavi%22%2C%22lastName%22%3A%22Dubey%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Yoel%20Rene%22%2C%22lastName%22%3A%22Cortes-Pena%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Matias%22%2C%22lastName%22%3A%22Alvear%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Zahra%22%2C%22lastName%22%3A%22Alikhani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Victor%22%2C%22lastName%22%3A%22Zavala%20Tejeda%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Mark%22%2C%22lastName%22%3A%22Mba%20Wright%22%7D%5D%2C%22abstractNote%22%3A%22Global%20plastic%20waste%20generation%20exceeds%20460%20million%20tons%20per%20year%2C%20while%20recycling%20rates%20remain%20below%2010%25.%20Innovative%20solutions%20are%20needed%20for%20recycling%20plastic%20waste%20into%20valuable%20products.%20This%20study%20employs%20experimental%20data%20and%20two%20methods%20to%20evaluate%20economic%20analysis%20of%20fluid%20catalytic%20cracking%20%28FCC%29%20of%20plastic-derived%20pyrolysis%20oil%3A%20physics-based%20and%20machine%20learning%20%28ML%29-based%20methods%20to%20model%20the%20effects%20of%20reactions%20in%20the%20FCC%20unit.%20FCC%20offers%20many%20advantages%20compared%20to%20hydrocracking%3A%20e.g.%2C%20it%20operates%20under%20lower%20pressure%20%28implying%20lower%20equipment%20costs%29%2C%20eliminates%20the%20use%20of%20hydrogen%2C%20and%20runs%20with%20reduced%20operating%20costs.%20The%20physics-based%20model%20was%20used%20to%20determine%20reaction%20stoichiometries%2C%20ensuring%20chemical%20plausibility%2C%20while%20a%20Decision%20Tree%20regressor%20was%20employed%20to%20predict%20product%20yields%20based%20on%20the%20cycle%20number%20and%20cycle%20time%2C%20a%20proxy%20for%20catalyst%20deactivation%20that%20captures%20time-dependent%20experimental%20observations.%20Both%20models%20were%20integrated%20surrogate%20models%20within%20a%20full%20process%20model%20in%20BioSTEAM%20to%20conduct%20a%20technoeconomic%20assessment%20%28TEA%29%20and%20a%20life-cycle%20assessment%20%28LCA%29%20with%20uncertainty%20analysis.%20The%20research%20also%20highlights%20the%20production%20of%20valuable%20chemicals%2C%20specifically%20light%20olefins%20such%20as%20ethylene%20and%20propylene%20and%20aromatic%20compounds%20such%20as%20benzene%2C%20toluene%2C%20and%20xylenes%20%28BTX%29.%20The%20ML-based%20framework%20estimated%20a%20minimum%20selling%20price%20%28MSP%29%20for%20naphtha%20of%20approximately%20%241.38%5C%2Fkg%20under%20input%20uncertainties%2C%20while%20the%20physics-based%20approach%20estimated%20an%20MSP%20of%20%241.76%5C%2Fkg.%20These%20results%20are%20within%2022%25%20of%20each%20other%2C%20which%20is%20within%20the%20expected%20range%20of%20%5Cu00b1%2030%25%20for%20the%20preliminary%20TEA%20estimates.%20These%20findings%20suggest%20that%20ML-based%20approaches%20can%20be%20an%20effective%20substitute%20for%20physics-based%20models%20when%20there%20is%20limited%20understanding%20of%20the%20underlying%20chemical%20mechanisms.%20Sensitivity%20analysis%20captured%20the%20impacts%20of%20varying%20the%20catalyst%20cycle%20number%20and%20times.%20Cycle%20numbers%20between%201%20and%204%20and%20cycle%20times%20of%20up%20to%2020%20min%20resulted%20in%20MSPs%20ranging%20between%201%20and%202%20%24%5C%2Fkg.%20This%20variation%20captures%20the%20impacts%20of%20catalyst%20deactivation%20in%20FCC%20systems%2C%20supporting%20the%20need%20for%20optimizing%20the%20catalyst%20performance.%22%2C%22date%22%3A%222026-04-23%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facssuschemeng.5c14225%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fpubs.acs.org%5C%2Fdoi%5C%2F10.1021%5C%2Facssuschemeng.5c14225%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%222168-0485%2C%202168-0485%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222026-05-01T18%3A46%3A49Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2026%5C%2F05%5C%2Fimages_large_sc5c14225_0014-150x150.jpeg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22TB6X2YPI%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Lazarcik%20et%20al.%22%2C%22parsedDate%22%3A%222026-03-13%22%2C%22numChildren%22%3A0%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BLazarcik%2C%20J.%3B%20Haney%2C%20S.%3B%20Tello%2C%20V.%3B%20Palma%2C%20O.%3B%20Reyes%2C%20M.%3B%20Alvear%2C%20M.%3B%20Hermans%2C%20I.%20Simultaneous%20Determination%20of%20Halogens%20and%20Metals%20in%20Waste%20Plastic%20Pyrolysis%20Oil%20by%20Inductively%20Coupled%20Plasma%20Mass%20Spectrometry.%20%26lt%3Bi%26gt%3BChemSusChem%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2026%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B19%26lt%3B%5C%2Fi%26gt%3B%20%285%29%2C%20e202502505.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcssc.202502505%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcssc.202502505%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Simultaneous%20Determination%20of%20Halogens%20and%20Metals%20in%20Waste%20Plastic%20Pyrolysis%20Oil%20by%20Inductively%20Coupled%20Plasma%20Mass%20Spectrometry%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22James%22%2C%22lastName%22%3A%22Lazarcik%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Sara%22%2C%22lastName%22%3A%22Haney%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Valorie%22%2C%22lastName%22%3A%22Tello%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Olatz%22%2C%22lastName%22%3A%22Palma%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Mario%22%2C%22lastName%22%3A%22Reyes%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Matias%22%2C%22lastName%22%3A%22Alvear%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22A%20major%20barrier%20to%20integrating%20pyrolysis-derived%20oil%20into%20conventional%20refinery%20technology%20is%20the%20presence%20of%20impurities%2C%20particularly%20halogens%20and%20metals%2C%20that%20can%20deactivate%20catalysts.%20This%20study%20presents%20a%20novel%2C%20cost-effective%20approach%20for%20the%20simultaneous%20analysis%20of%20a%20subset%20of%20halogens%2C%20metals%2C%20nonmetals%2C%20and%20metalloids%20in%20complex%2C%20industrially%20relevant%20distilled%20pyrolysis%20oil%20samples%2C%20this%20was%20previously%20achievable%20only%20through%20multiple%20techniques.%20Excellent%20results%20were%20obtained%20using%20a%20widely%20accessible%20inductively%20coupled%20plasma%20mass%20spectrometry%20%28ICP-MS%29%20method%20with%20helium%20gas%20mode%20and%20standard%20laboratory%20consumables%2C%20enabling%20high-throughput%20analysis%20and%20efficient%20evaluation%20of%20adsorbent%20performance.%20Sample%20preparation%20is%20straightforward%2C%20requiring%20only%20dilution%20in%20a%20compatible%20matrix%2C%20and%20provides%20accurate%20and%20precise%20quantification%2C%20with%2075%25%3F137%25%20spike%20recovery%20for%20Be%2C%20Ti%2C%20V%2C%20Cr%2C%20Fe%2C%20Ni%2C%20Co%2C%20Cu%2C%20As%2C%20Se%2C%20Mo%2C%20Cd%2C%20Sb%2C%20Tl%2C%20and%20Pb%2C%20and%2062%25%3F65%25%20spike%20recovery%20for%20Cl%20and%20109%25%3F133%25%20spike%20recovery%20for%20Br.%20Additionally%2C%20an%20enhanced%20version%20of%20the%20method%20using%20ICP-MS%5C%2FMS%20and%20hydrogen%20gas%20is%20described%2C%20which%20has%20higher%20accuracy%20with%2069%25%3F112%25%20spike%20recovery%20for%20Be%2C%20B%2C%20Ti%2C%20V%2C%20Fe%2C%20Co%2C%20Ni%2C%20Cu%2C%20As%2C%20Se%2C%20Mo%2C%20Cd%2C%20Sb%2C%20Tl%2C%20and%20Pb%2C%20with%2085%25%3F102%25%20spike%20recovery%20for%20Cl%20and%2063%25%3F93%25%20spike%20recovery%20for%20Br.%20Helium%20mode%20detection%20limits%20for%20industrially%20relevant%20elements%20%28V%2C%20Fe%2C%20Ni%2C%20Cu%2C%20As%2C%20and%20Pb%29%20are%20less%20than%201.7%3F%5Cu00b5g%5C%2Fkg%2C%20and%20less%20than%200.2%3Fmg%5C%2Fkg%20for%20Br%20and%20Cl.%20This%20methodology%20facilitates%20rapid%20systematic%20evaluation%20of%20adsorption%20capacities%20of%20materials%20under%20time-on-stream%20conditions%20and%20supports%20robust%20comparisons%20across%20diverse%20operating%20environments.%22%2C%22date%22%3A%222026-03-13%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1002%5C%2Fcssc.202502505%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcssc.202502505%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221864-5631%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222026-03-12T16%3A54%3A39Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2026%5C%2F03%5C%2Fcssc70525-blkfxd-0001-m-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22Q3KB48VL%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Kiani%20et%20al.%22%2C%22parsedDate%22%3A%222026-02-14%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BKiani%2C%20D.%3B%20Rosetto%2C%20G.%3B%20Ibrahim%2C%20F.%3B%20Bozkurt%2C%20O.%20D.%3B%20Pal%2C%20A.%3B%20Van%20Roijen%2C%20E.%20C.%3B%20DesVeaux%2C%20J.%20S.%3B%20Bare%2C%20S.%20R.%3B%20Hermans%2C%20I.%3B%20Beckham%2C%20G.%20T.%20Solventless%2C%20Ambient-Pressure%20Production%20of%20Bio-Based%20Lactones%20over%20Earth-Abundant%2C%20Mixed%20Metal%20Oxide%20Catalysts%20for%20Circular%20Polyesters.%20%26lt%3Bi%26gt%3BNat%20Commun%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2026%26lt%3B%5C%2Fb%26gt%3B.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1038%5C%2Fs41467-026-69362-8%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1038%5C%2Fs41467-026-69362-8%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Solventless%2C%20ambient-pressure%20production%20of%20bio-based%20lactones%20over%20earth-abundant%2C%20mixed%20metal%20oxide%20catalysts%20for%20circular%20polyesters%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Daniyal%22%2C%22lastName%22%3A%22Kiani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Gloria%22%2C%22lastName%22%3A%22Rosetto%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Faysal%22%2C%22lastName%22%3A%22Ibrahim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ozge%20Deniz%22%2C%22lastName%22%3A%22Bozkurt%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ajinkya%22%2C%22lastName%22%3A%22Pal%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Elisabeth%20C.%22%2C%22lastName%22%3A%22Van%20Roijen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jason%20S.%22%2C%22lastName%22%3A%22DesVeaux%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Simon%20R.%22%2C%22lastName%22%3A%22Bare%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Gregg%20T.%22%2C%22lastName%22%3A%22Beckham%22%7D%5D%2C%22abstractNote%22%3A%22Transitioning%20to%20a%20circular%20plastics%20economy%20will%20require%20use%20of%20renewable%20feedstocks%2C%20energy-efficient%20processes%2C%20and%20closed-loop%20recyclable%20polymers%2C%20such%20as%20polyesters.%20A%20key%20challenge%20lies%20in%20sustainably%20sourcing%20monomers%20used%20to%20make%20recyclable%20polyesters.%20This%20work%20presents%20a%20catalytic%20platform%20utilizing%20earth-abundant%20Cu%28x%29Ca%281-x%29O%20mixed%20metal%20oxides%20for%20the%20oxidative%20dehydrocyclization%20of%20bio-based%20diols%20to%20lactones%2C%20which%20are%20advantaged%20for%20energy-efficient%20ring-opening%20polymerization.%20Operating%20below%20200%5Cu2009%5Cu00b0C%2C%20at%20ambient%20pressure%2C%20and%20without%20solvent%2C%20the%20process%20uses%20air%20as%20the%20sole%20oxidant%2C%20achieving%20high%20yields%20of%20lactones%20across%20a%20broad%20substrate%20scope%20of%20C4-8%20diols%20in%20the%20liquid%20phase.%20The%20oxidative%20dehydrocyclization%20reaction%20is%20thermodynamically%20downhill%20due%20to%20water%20formation%20and%20energy-efficient%20compared%20to%20incumbent%2C%20non-redox%20pathways%20utilized%20in%20fossil%20carbon-based%20industrial%20processes%20for%20lactone%20production.%20Mechanistic%20studies%20reveal%20facile%20redox%20cycling%20of%20Cu2%2B-O%28Ca2%2B%29-Cu2%2B%20interfacial%20sites%20unique%20to%20the%20developed%20catalyst.%20Techno-economic%20analysis%20and%20life%20cycle%20assessment%20estimate%2040%25%20lower%20energy%20demand%20and%2015%25%20lower%20GHG%20intensity%20per%20mass%20of%20butyrolactone%20produced%20compared%20to%20the%20fossil%20carbon-based%20route.%20Liquid-phase%20oxidative%20dehydrocyclization%20offers%20a%20promising%20approach%20for%20scalable%20lactone%20production%20from%20renewable%2C%20bio-based%20diols%20to%20enable%20circular%20polyesters.%22%2C%22date%22%3A%222026-02-14%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1038%5C%2Fs41467-026-69362-8%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fwww.nature.com%5C%2Farticles%5C%2Fs41467-026-69362-8%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%222041-1723%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222026-02-19T20%3A52%3A50Z%22%7D%7D%2C%7B%22key%22%3A%22EIZFZ86C%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%20et%20al.%22%2C%22parsedDate%22%3A%222026%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BLebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Ibrahim%2C%20F.%3B%20Evans%2C%20J.%20M.%3B%20Callahan%2C%20L.%3B%20Huang%2C%20C.%3B%20Hortal-S%26%23xE1%3Bnchez%2C%20I.%3B%20Montano-Herazo%2C%20A.%20K.%3B%20L%26%23xF3%3Bpez-Gonz%26%23xE1%3Blez%2C%20J.%20Y.%3B%20Alvear%2C%20M.%3B%20Clewett%2C%20C.%3B%20Cardona-Mart%26%23xED%3Bnez%2C%20N.%3B%20Hermans%2C%20I.%20Molecular%20Insights%20in%20Water-Induced%20Site%20Dynamics%20within%20Microporous%20Voids%20on%20Liquid-Phase%20Catalytic%20Transformations.%20%26lt%3Bi%26gt%3BApplied%20Catalysis%20B%3A%20Environment%20and%20Energy%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2026%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B383%26lt%3B%5C%2Fi%26gt%3B%2C%20126018.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.apcatb.2025.126018%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.apcatb.2025.126018%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Molecular%20insights%20in%20water-induced%20site%20dynamics%20within%20microporous%20voids%20on%20liquid-phase%20catalytic%20transformations%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Faysal%22%2C%22lastName%22%3A%22Ibrahim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jerome%20M.%22%2C%22lastName%22%3A%22Evans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Levi%22%2C%22lastName%22%3A%22Callahan%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Chenyao%22%2C%22lastName%22%3A%22Huang%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Isabel%22%2C%22lastName%22%3A%22Hortal-S%5Cu00e1nchez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Angela%20K.%22%2C%22lastName%22%3A%22Montano-Herazo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jadiel%20Y.%22%2C%22lastName%22%3A%22L%5Cu00f3pez-Gonz%5Cu00e1lez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Matias%22%2C%22lastName%22%3A%22Alvear%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Catherine%22%2C%22lastName%22%3A%22Clewett%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Nelson%22%2C%22lastName%22%3A%22Cardona-Mart%5Cu00ednez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Understanding%20the%20molecular%20structure%20and%20evolution%20of%20active%20sites%20in%20heterogeneous%20catalysts%2C%20particularly%20under%20reaction%20conditions%2C%20remains%20a%20major%20challenge%5Cu2014especially%20in%20liquid-phase%20transformations%2C%20where%20solvent%20effects%20significantly%20alter%20adsorption%20thermodynamics%20and%2C%20thus%2C%20catalyst%20performance.%20A%20largely%20overlooked%20aspect%20is%20the%20exchange%20dynamics%20between%20water%20and%20reactants%20at%20the%20active%20site%2C%20and%20how%20water%20content%20modulates%20this%20process.%20This%20study%20focuses%20on%20Sn-%5Cu03b2%2C%20a%20catalyst%20widely%20used%20in%20biomass%20upgrading.%20The%20literature%20identifies%20open%20Sn%20sites%20%28partially%20hydrolyzed%20species%29%20as%20the%20primary%20active%20centers.%20However%2C%20accurately%20identifying%20these%20sites%20remains%20difficult%20due%20to%20the%20sensitivity%20of%20Sn-%5Cu03b2%20to%20synthesis%20conditions%20and%20the%20common%20practice%20of%20characterizing%20the%20catalyst%20in%20a%20dehydrated%20state%2C%20far%20from%20real%20operating%20environments.%20To%20address%20this%2C%20we%20use%20a%20combination%20of%20advanced%20spectroscopic%20techniques%5Cu2014including%20WURST-CPMG%20119Sn%20ssNMR%20%26amp%3B%20ATR-IRModulation%20Excitation%20Spectroscopy%5Cu2014and%20the%20Meerwein-Ponndorf-Verley%5Cu2013Oppenauer%20%28MPVO%29%20transfer%20hydrogenation%20reaction%20between%202-butanol%20and%20cyclohexanone%20as%20a%20probe%20to%20study%20water-induced%20site%20dynamics.%20Our%20findings%20show%20how%20water%20and%20solvent%20molecules%20influence%20Sn%20coordination%20and%20their%20accesibility%20through%20hydrogen%20bonding%20and%20reorganization%20of%20extended%20water%20structures%2C%20impacting%20catalytic%20rates%20and%20reproducibility.%20This%20work%20offers%20a%20practical%2C%20multilayered%20strategy%20for%20characterizing%20a%20complex%20catalyst%20with%20peak%20centers%20sensitive%20to%20coordination%2C%20extent%20of%20hydration%20and%20zeolite%20structural%20environment.%20It%20also%20provides%20a%20broader%20framework%20applicable%20to%20other%20metal%20centers%20%28e.g.%2C%20Ti%2C%20Zr%2C%20Hf%29%20and%20solvent%20environments%2C%20advancing%20structure%5Cu2013performance%20correlations%20at%20solid-liquid%20interfaces.%22%2C%22date%22%3A%2204%5C%2F2026%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.apcatb.2025.126018%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Flinkinghub.elsevier.com%5C%2Fretrieve%5C%2Fpii%5C%2FS092633732501001X%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%2209263373%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A33%3A07Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2025%5C%2F09%5C%2F1-s2.0-S092633732501001X-ga1_lrg-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%2298Z7NY9G%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Hortal-S%5Cu00e1nchez%20et%20al.%22%2C%22parsedDate%22%3A%222025-11-26%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BHortal-S%26%23xE1%3Bnchez%2C%20I.%3B%20Ibrahim%2C%20F.%3B%20Lebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Rodr%26%23xED%3Bguez-Rodr%26%23xED%3Bguez%2C%20F.%20Y.%3B%20Gooley%2C%20G.%3B%20Ma%2C%20R.%3B%20Alvear%2C%20M.%3B%20Hermans%2C%20I.%3B%20Cardona-Mart%26%23xED%3Bnez%2C%20N.%20The%20Catalytic%20Conversion%20of%20Fructose%20to%20Difructose%20Anhydride.%20%26lt%3Bi%26gt%3BGreen%20Chem.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2025%26lt%3B%5C%2Fb%26gt%3B.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FD5GC04714E%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FD5GC04714E%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22The%20catalytic%20conversion%20of%20fructose%20to%20difructose%20anhydride%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Isabel%22%2C%22lastName%22%3A%22Hortal-S%5Cu00e1nchez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Faysal%22%2C%22lastName%22%3A%22Ibrahim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Fabiola%20Y.%22%2C%22lastName%22%3A%22Rodr%5Cu00edguez-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Grace%22%2C%22lastName%22%3A%22Gooley%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ruining%22%2C%22lastName%22%3A%22Ma%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Matias%22%2C%22lastName%22%3A%22Alvear%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Nelson%22%2C%22lastName%22%3A%22Cardona-Mart%5Cu00ednez%22%7D%5D%2C%22abstractNote%22%3A%22Difructose%20anhydride%20%28DFA%29%20is%20a%20highly%20valuable%20compound%2C%20traditionally%20obtained%20from%20inulin%20or%20sucrose%20through%20enzymatic%20routes.%20This%20work%20reports%20a%20novel%20eco-efficient%20process%20for%20DFA%20production%20from%20abundantly%20available%20fructose%20in%20a%20biomass-derived%20solvent%20over%20a%20commercial%20Br%5Cu00f8nsted%20acidic%20beta%20zeolite.%20A%20systematic%20evaluation%20of%20the%20reaction%20conditions%20led%20to%20the%20observation%20that%20gamma-valerolactone%20%28GVL%29%20is%20the%20most%20selective%20solvent%20giving%20a%20DFA%20yield%20of%2075%25%20under%20mild%20reaction%20conditions.%20The%20addition%20of%20water%20as%20a%20co-solvent%20%28to%20improve%20fructose%20solubility%29%20suppresses%20the%20catalytic%20activity.%20Reagent%20and%20solvent%20partitioning%20was%20investigated%20using%20ssNMR%2C%20utilizing%20the%20residual%20dipolar%20couplings%20of%20adsorbed%20species%20in%20the%20zeolite%20pores%20in%20contrast%20to%20the%20bulk%20environment.%20By%20utilizing%20a%20cross-polarization%20pulse%20sequence%20to%20observe%20these%20absorbed%20species%20and%20a%20direct%20polarization%20to%20observe%20all%20species%20in%20the%20sample%2C%20we%20obtained%20the%20ratio%20of%20the%20absorbed%20species%20to%20overall%20species%20in%20each%20sample%20at%20varying%20water%20content%20in%20the%20reaction%20mixture.%20Using%20this%20approach%2C%20we%20observed%20that%20at%20the%20%5Cu226510%20volume%25%20water%20content%20mark%2C%20fructose%20is%20no%20longer%20able%20to%20enter%20the%20zeolite%20pores%2C%20coinciding%20with%20reaction%20conditions%20where%20DFA%20is%20no%20longer%20produced.%20The%20results%20of%20this%20study%20illustrate%20the%20importance%20of%20substrate%20and%20solvent%20partitioning%20on%20liquid%20phase%20reactions%20over%20microporous%20catalysts.%22%2C%22date%22%3A%222025-11-26%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1039%5C%2FD5GC04714E%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fpubs.rsc.org%5C%2Fen%5C%2Fcontent%5C%2Farticlelanding%5C%2F2026%5C%2Fgc%5C%2Fd5gc04714e%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221463-9270%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A25%3A12Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2026%5C%2F02%5C%2FGet-150x150.gif%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22TRF34CAA%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%20et%20al.%22%2C%22parsedDate%22%3A%222025-10-17%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BLebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Salvador%2C%20F.%20E.%3B%20Alikhani%2C%20Z.%3B%20Evans%2C%20J.%20M.%3B%20Callahan%2C%20L.%3B%20Mitchell%2C%20N.%20K.%3B%20Huang%2C%20C.%3B%20Ganguly%2C%20S.%3B%20Ibrahim%2C%20F.%3B%20Hermans%2C%20I.%20Quantifying%20Site%20Heterogeneity%20in%20Microporous%20Aluminosilicates%20and%20Implications%20for%20Catalysis.%20%26lt%3Bi%26gt%3BACS%20Catal.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2025%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B15%26lt%3B%5C%2Fi%26gt%3B%20%2820%29%2C%2017314%26%23x2013%3B17332.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.5c01948%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.5c01948%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Quantifying%20Site%20Heterogeneity%20in%20Microporous%20Aluminosilicates%20and%20Implications%20for%20Catalysis%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Fillipp%20E.%22%2C%22lastName%22%3A%22Salvador%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Zahra%22%2C%22lastName%22%3A%22Alikhani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jerome%20M.%22%2C%22lastName%22%3A%22Evans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Levi%22%2C%22lastName%22%3A%22Callahan%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Nicole%20K.%22%2C%22lastName%22%3A%22Mitchell%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Chenyao%22%2C%22lastName%22%3A%22Huang%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Sudipta%22%2C%22lastName%22%3A%22Ganguly%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Faysal%22%2C%22lastName%22%3A%22Ibrahim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Zeolites%20and%20related%20microporous%20materials%20are%20key%20acid%20catalysts%20for%20many%20crucial%20transformations%20in%20both%20the%20gas%20and%20liquid%20phases%20for%20processes%20such%20as%20hydrocarbon%20refining%2C%20isomerization%2C%20and%20biomass%20upgrading.%20However%2C%20their%20catalytic%20behavior%20becomes%20complex%20under%20harsh%20hydrothermal%20conditions%20due%20to%20the%20formation%20of%20nonframework%20sites%2C%20which%20can%20significantly%20impact%20reaction%20rates%20and%20selectivity%2C%20complicating%20reproducibility%20and%20research%20evaluations.%20Therefore%2C%20in%20this%20work%2C%20we%20set%20out%20to%20establish%20characterization%20and%20titration%20protocols%20to%20identify%20and%20quantify%20site%20heterogeneity%20%28i.e.%2C%20differentiate%20between%20framework%2C%20partially%20hydrolyzed%2C%20and%20extraframework%20sites%29%20of%20steamed%20microporous%20aluminosilicates%2C%20in%20contrast%20to%20solely%20using%20Br%5Cu00f8nsted%20and%20Lewis%20designations.%20For%20this%20purpose%2C%20we%20employ%20commercial%20MFI%20aluminosilicates%20%28ZSM-5%29%20of%20differing%20site%20heterogeneity%20and%20Si%5C%2FAl%20ratios%20to%20quantify%20their%20site%20distribution%20through%20a%20combination%20of%20temperature-programmed%20desorption%20and%20FTIR%20protocols%20while%20contextualizing%20their%20effect%20on%20propane%20cracking%20rate%20constants.%20From%20the%20conclusions%20obtained%2C%20the%20present%20work%20provides%20a%20nuanced%20titration%20strategy%20on%20how%20to%20quantitatively%20determine%20the%20site%20heterogeneity%20of%20aluminosilicates%20and%20Al%20content%20without%20catalyst%20modification%20and%20with%20considerations%20for%20physisorbed%20species%2C%20base%20type%2C%20and%20size.%20We%20also%20reinforce%20literature%20observations%20of%20how%20water%20can%20induce%20changes%20in%20Al%20coordination%20even%20at%20ambient%20conditions%2C%20especially%20with%20increasing%20Al%20content%2C%20before%20catalysis%2C%20which%20adds%20variability%20in%20rate%20measurements.%20These%20observations%20and%20approaches%20should%20be%20extendable%20to%20other%20acidic%20zeolites%20and%20present%20ways%20to%20determine%20the%20site%20heterogeneity%20of%20materials%20in%20their%20dried%20state%2C%20in%20an%20accessible%20manner%2C%20that%20can%20serve%20as%20a%20starting%20point%20to%20evaluate%20structure%5Cu2013performance%20relationships.%22%2C%22date%22%3A%222025-10-17%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facscatal.5c01948%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.5c01948%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%22%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A29%3A47Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2025%5C%2F10%5C%2Fimages_large_cs5c01948_0008-150x150.jpeg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22M5487FZX%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Ganguly%20et%20al.%22%2C%22parsedDate%22%3A%222025-10-01%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BGanguly%2C%20S.%3B%20Darji%2C%20H.%3B%20Kurumbail%2C%20U.%3B%20Alvear%2C%20M.%3B%20Hermans%2C%20I.%20Developing%20an%20Understanding%20of%20the%20Contribution%20of%20the%20Boron%20Nitride%20Surface%20to%20the%20Oxidative%20Dehydrogenation%20of%20Propane.%20%26lt%3Bi%26gt%3BTop%20Catal%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2025%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B68%26lt%3B%5C%2Fi%26gt%3B%20%2816%29%2C%201985%26%23x2013%3B1993.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11244-025-02079-y%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11244-025-02079-y%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Developing%20an%20Understanding%20of%20the%20Contribution%20of%20the%20Boron%20Nitride%20Surface%20to%20the%20Oxidative%20Dehydrogenation%20of%20Propane%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Sudipta%22%2C%22lastName%22%3A%22Ganguly%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Harsh%22%2C%22lastName%22%3A%22Darji%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Unni%22%2C%22lastName%22%3A%22Kurumbail%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Matias%22%2C%22lastName%22%3A%22Alvear%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Boron-based%20materials%20have%20emerged%20as%20a%20leading%20catalyst%20family%20for%20the%20oxidative%20dehydrogenation%20of%20light%20alkanes.%20These%20materials%20operate%20via%20a%20mixed%20mechanism%20involving%20both%20surface%20reactions%20and%20gas-phase%20radical%20propagation%20steps.%20Despite%20high%20performance%2C%20selectivity%20to%20olefin%20products%20at%20industrially-relevant%20conversions%20continues%20to%20limit%20viability%20of%20these%20materials.%20In%20this%20perspective%2C%20we%20focus%20on%20understanding%20the%20contribution%20of%20the%20surface%20towards%20observed%20reactivity.%20Combining%20computational%2C%20reaction%2C%20and%20spectroscopic%20evidence%20we%20propose%20that%20the%20oxidized%20surface%20is%20primarily%20activating%20propane%2C%20rather%20than%20propylene.%20However%2C%20the%20stronger%20C%5Cu2013H%20abstracting%20species%20generated%20on%20the%20oxidized%20boron%20surface%20lead%20to%20the%20formation%20of%20both%20i-%20and%20n-propyl%20radicals%20with%20the%20latter%20ones%20reducing%20the%20propylene%20selectivity.%20Improving%20the%20selectivity%20and%20activity%20of%20the%20surface%20species%20is%20a%20promising%20route%20to%20drive%20these%20materials%20towards%20industrial%20viability.%22%2C%22date%22%3A%222025-10-01%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1007%5C%2Fs11244-025-02079-y%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11244-025-02079-y%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221572-9028%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A29%3A57Z%22%7D%7D%2C%7B%22key%22%3A%22BJQHQ23B%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Baek%20et%20al.%22%2C%22parsedDate%22%3A%222025-09-19%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BBaek%2C%20D.%3B%20Walsh%2C%20D.%20J.%3B%20Gerken%2C%20J.%20B.%3B%20Frank%2C%20M.%20G.%3B%20Hermans%2C%20I.%3B%20Stahl%2C%20S.%20S.%20Conversion%20of%20Polystyrene%20to%20Terephthalic%20Acid%20via%20Sequential%20Acetylation%20and%20Mn%5C%2FBr-Catalyzed%20Autoxidation.%20%26lt%3Bi%26gt%3BACS%20Catal.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2025%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B15%26lt%3B%5C%2Fi%26gt%3B%20%2818%29%2C%2016421%26%23x2013%3B16426.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.5c04744%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.5c04744%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Conversion%20of%20Polystyrene%20to%20Terephthalic%20Acid%20via%20Sequential%20Acetylation%20and%20Mn%5C%2FBr-Catalyzed%20Autoxidation%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Doohyun%22%2C%22lastName%22%3A%22Baek%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Dylan%20J.%22%2C%22lastName%22%3A%22Walsh%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22James%20B.%22%2C%22lastName%22%3A%22Gerken%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Madelyn%20G.%22%2C%22lastName%22%3A%22Frank%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Shannon%20S.%22%2C%22lastName%22%3A%22Stahl%22%7D%5D%2C%22abstractNote%22%3A%22Most%20methods%20for%20the%20oxidative%20deconstruction%20of%20polystyrene%20produce%20benzoic%20acid%2C%20which%20has%20a%20low%20market%20size%20relative%20to%20the%20production%20of%20waste%20polystyrene.%20The%20present%20study%20demonstrates%20a%20method%20for%20conversion%20of%20polystyrene%20into%20terephthalic%20acid%2C%20a%20high-volume%20chemical%2C%20by%20introducing%20a%20carbon-containing%20fragment%20into%20the%20para%20position%20of%20the%20phenyl%20groups%20in%20polystyrene%2C%20followed%20by%20Mn%5C%2FBr-catalyzed%20autoxidation.%20Acetylated%20polystyrene%20is%20shown%20to%20be%20the%20most%20effective%20substrate%20for%20oxidation%2C%20affording%20an%2081%25%20yield%20of%20terephthalic%20acid.%20Mechanistic%20studies%20highlight%20the%20effectiveness%20of%20bromide%20as%20a%20cocatalyst%20and%20offer%20insight%20into%20the%20underlying%20reasons%20the%20acetyl%20group%20undergoes%20efficient%20oxidation.%22%2C%22date%22%3A%222025-09-19%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facscatal.5c04744%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.5c04744%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%22%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A35%3A07Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2025%5C%2F09%5C%2Fimages_large_cs5c04744_0006-150x150.jpeg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22A2TJ236A%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Al%20Abdulghani%20et%20al.%22%2C%22parsedDate%22%3A%222025-08-06%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BAl%20Abdulghani%2C%20A.%20J.%3B%20Ganguly%2C%20S.%3B%20Hagmann%2C%20R.%20H.%3B%20Sun%2C%20Z.%3B%20Alvear%2C%20M.%3B%20Mark%2C%20L.%20O.%3B%20Nikolla%2C%20E.%3B%20Pag%26%23xE1%3Bn-Torres%2C%20Y.%20J.%3B%20Hermans%2C%20I.%20Uncovering%20the%20Pressure-Dependent%20Mechanism%20of%20CO2%20Hydrogenation%20to%20Methanol%20on%20Ga-Promoted%20Cu%5C%2FZrO2%20Using%20Operando%20Modulation-Excitation%20DRIFTS.%20%26lt%3Bi%26gt%3BJ.%20Am.%20Chem.%20Soc.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2025%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B147%26lt%3B%5C%2Fi%26gt%3B%20%2831%29%2C%2027438%26%23x2013%3B27448.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.5c04835%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.5c04835%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Uncovering%20the%20Pressure-Dependent%20Mechanism%20of%20CO2%20Hydrogenation%20to%20Methanol%20on%20Ga-Promoted%20Cu%5C%2FZrO2%20Using%20Operando%20Modulation-Excitation%20DRIFTS%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Abdullah%20J.%22%2C%22lastName%22%3A%22Al%20Abdulghani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Sudipta%22%2C%22lastName%22%3A%22Ganguly%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ryan%20H.%22%2C%22lastName%22%3A%22Hagmann%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Zhuoran%22%2C%22lastName%22%3A%22Sun%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Matias%22%2C%22lastName%22%3A%22Alvear%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Lesli%20O.%22%2C%22lastName%22%3A%22Mark%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Eranda%22%2C%22lastName%22%3A%22Nikolla%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Yomaira%20J.%22%2C%22lastName%22%3A%22Pag%5Cu00e1n-Torres%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22The%20synthesis%20of%20methanol%20via%20CO2%20hydrogenation%20is%20attracting%20significant%20interest%2C%20with%20Cu-based%20catalysts%20currently%20leading%20this%20promising%20approach.%20Incorporating%20Ga%20and%20Zr%20promoters%20further%20enhances%20catalyst%20performance%20by%20suppressing%20the%20competing%20reverse%20water%5Cu2013gas%20shift%20%28RWGS%29%20reaction.%20However%2C%20their%20precise%20mechanistic%20roles%20and%20the%20identities%20of%20key%20reaction%20intermediates%20remain%20debated%2C%20which%20may%20be%20the%20key%20for%20catalyst%20design%20and%20process%20optimization.%20In%20this%20study%2C%20we%20extend%20operando%20modulation-excitation%20spectroscopy%20coupled%20with%20diffuse%20reflectance%20infrared%20Fourier%20transform%20spectroscopy%20and%20mass%20spectrometry%20%28ME-DRIFTS-MS%29%20to%20investigate%20CO2%20hydrogenation%20over%20Ga-promoted%20Cu%5C%2FZrO2%20under%20varying%20industrially%20relevant%20pressures%20up%20to%2050%20bar.%20Our%20results%20indicate%20that%20methanol%20formation%20proceeds%20predominately%20via%20the%20formate%20pathway%20with%20formate%20%28HCOO%2A%29%20and%20methoxy%20%28CH3O%2A%29%20as%20pivotal%20intermediates.%20Additionally%2C%20we%20demonstrate%20that%20the%20rate-determining%20step%20is%20strongly%20dependent%20on%20the%20pressure%20and%20temperature%2C%20ultimately%20dictated%20by%20the%20local%20abundance%20of%20adsorbed%20hydrogen%20%28H%2A%29%20and%20gaseous%20H2O.%20Ga%20facilitates%20hydrogen%20adsorption%2C%20accelerating%20HCOO%2A%20hydrogenation%20to%20CH3O%2A%20and%20preventing%20its%20decomposition%20to%20CO.%20Notably%2C%20CH3O%2A%20conversion%20to%20CH3OH%20occurs%20via%20a%20water-assisted%20pathway%20rather%20than%20direct%20hydrogenation%2C%20explaining%20previously%20unclear%20correlation%20between%20Cu%20dispersion%20and%20catalytic%20activity.%20These%20mechanistic%20insights%20highlight%20the%20potential%20of%20optimizing%20reaction%20conditions%5Cu2500especially%20lower%20operating%20temperatures%20and%20controlled%20water%20cofeed%5Cu2500to%20significantly%20enhance%20methanol%20selectivity%20over%20Cu-based%20CO2%20hydrogenation%20catalysts.%22%2C%22date%22%3A%222025-08-06%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Fjacs.5c04835%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.5c04835%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%220002-7863%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A35%3A15Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2025%5C%2F07%5C%2Fimages_large_ja5c04835_0009-150x150.jpeg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22P3QQ9FUJ%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Al%20Abdulghani%20et%20al.%22%2C%22parsedDate%22%3A%222025-04-04%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BAl%20Abdulghani%2C%20A.%20J.%3B%20Kurumbail%2C%20U.%3B%20Dong%2C%20S.%3B%20Altvater%2C%20N.%20R.%3B%20Dorn%2C%20R.%20W.%3B%20Cendejas%2C%20M.%20C.%3B%20McDermott%2C%20W.%20P.%3B%20Agbi%2C%20T.%20O.%3B%20Queen%2C%20C.%20M.%3B%20Alvear%2C%20M.%3B%20Head%2C%20A.%20R.%3B%20Rossini%2C%20A.%20J.%3B%20Hermans%2C%20I.%20Preventing%20Loss%20of%20Selectivity%20during%20the%20Oxidative%20Dehydrogenation%20of%20Propane%20over%20Supported%20Vanadium%20Catalysts.%20%26lt%3Bi%26gt%3BACS%20Catal.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2025%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B15%26lt%3B%5C%2Fi%26gt%3B%20%287%29%2C%205557%26%23x2013%3B5567.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.5c00720%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.5c00720%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Preventing%20Loss%20of%20Selectivity%20during%20the%20Oxidative%20Dehydrogenation%20of%20Propane%20over%20Supported%20Vanadium%20Catalysts%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Abdullah%20J.%22%2C%22lastName%22%3A%22Al%20Abdulghani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Unni%22%2C%22lastName%22%3A%22Kurumbail%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Son%22%2C%22lastName%22%3A%22Dong%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Natalie%20R.%22%2C%22lastName%22%3A%22Altvater%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Rick%20W.%22%2C%22lastName%22%3A%22Dorn%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Melissa%20C.%22%2C%22lastName%22%3A%22Cendejas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22William%20P.%22%2C%22lastName%22%3A%22McDermott%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Theodore%20O.%22%2C%22lastName%22%3A%22Agbi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Collin%20M.%22%2C%22lastName%22%3A%22Queen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Matias%22%2C%22lastName%22%3A%22Alvear%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ashley%20R.%22%2C%22lastName%22%3A%22Head%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Aaron%20J.%22%2C%22lastName%22%3A%22Rossini%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Supported%20vanadium%20materials%20are%20promising%20catalysts%20for%20the%20oxidative%20dehydrogenation%20of%20propane%20to%20propylene%20%28ODHP%29%2C%20but%20a%20lack%20of%20mechanistic%20understanding%20limits%20the%20rational%20design%20of%20catalysts%20with%20improved%20propylene%20selectivity.%20Adding%20Ta%20to%20V%5C%2FSiO2%20increases%20the%20propylene%20selectivity%2C%20as%20well%20as%20the%20activity%2C%20leading%20to%20superior%20performance%20compared%20to%20state-of-the-art%20boron-based%20systems.%20In%20this%20contribution%2C%20we%20utilize%20this%20surprising%20promotional%20effect%20of%20Ta%20to%20elucidate%20key%20elements%20of%20the%20mechanistic%20cycle.%20Through%20a%20combination%20of%20characterization%20techniques%2C%20computational%20modeling%2C%20and%20kinetic%20experiments%2C%20we%20show%20that%20the%20catalytic%20cycle%20over%20V%5C%2FSiO2%20likely%20involves%20the%20formation%20of%20an%20isopropyl%20alcohol%20intermediate%2C%20the%20fate%20of%20which%20is%20in%20kinetic%20competition%20between%20subsequent%20dehydration%20to%20propylene%20or%20further%20oxidation.%20Furthermore%2C%20we%20show%20that%20the%20relatively%20facile%20propylene%20overoxidation%20observed%20for%20these%20materials%20occurs%20via%20the%20epoxidation%20of%20propylene%20by%20a%20proposed%20peroxovanadium%20intermediate%2C%20rather%20than%20the%20abstraction%20of%20propylene%5Cu2019s%20allylic%20C%5Cu2013H%20bond%20as%20previously%20assumed.%20Using%20these%20key%20mechanistic%20features%2C%20we%20rationalize%20the%20enhanced%20selectivity%20and%20activity%20of%20Ta%20promotion.%20Our%20mechanistic%20framework%20offers%20avenues%20for%20future%20catalyst%20development%20to%20improve%20supported%20vanadium%20materials%20for%20ODHP.%22%2C%22date%22%3A%222025-04-04%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facscatal.5c00720%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.5c00720%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%22%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A29%3A55Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2025%5C%2F03%5C%2Fimages_large_cs5c00720_0009-150x150.jpeg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22Z8FYJ4Y6%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Baek%20et%20al.%22%2C%22parsedDate%22%3A%222025-03-12%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BBaek%2C%20D.%3B%20Al%20Abdulghani%2C%20A.%20J.%3B%20Walsh%2C%20D.%20J.%3B%20Hofsommer%2C%20D.%20T.%3B%20Gerken%2C%20J.%20B.%3B%20Shi%2C%20C.%3B%20Chen%2C%20E.%20Y.-X.%3B%20Hermans%2C%20I.%3B%20Stahl%2C%20S.%20S.%20Can%20the%20Hock%20Process%20Be%20Used%20to%20Produce%20Phenol%20from%20Polystyrene%3F%20%26lt%3Bi%26gt%3BJ.%20Am.%20Chem.%20Soc.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2025%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B147%26lt%3B%5C%2Fi%26gt%3B%20%2810%29%2C%208687%26%23x2013%3B8694.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.4c18143%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.4c18143%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Can%20the%20Hock%20Process%20Be%20Used%20to%20Produce%20Phenol%20from%20Polystyrene%3F%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Doohyun%22%2C%22lastName%22%3A%22Baek%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Abdullah%20J.%22%2C%22lastName%22%3A%22Al%20Abdulghani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Dylan%20J.%22%2C%22lastName%22%3A%22Walsh%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Dillon%20T.%22%2C%22lastName%22%3A%22Hofsommer%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22James%20B.%22%2C%22lastName%22%3A%22Gerken%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Changxia%22%2C%22lastName%22%3A%22Shi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Eugene%20Y.-X.%22%2C%22lastName%22%3A%22Chen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Shannon%20S.%22%2C%22lastName%22%3A%22Stahl%22%7D%5D%2C%22abstractNote%22%3A%22Polystyrene%20%28PS%29%20is%20a%20widely%20used%20thermoplastic%20polymer%2C%20but%20its%20very%20low%20recycling%20rate%20has%20motivated%20consideration%20of%20chemical%20conversion%20strategies%20to%20convert%20waste%20PS%20into%20value-added%20products.%20Oxidation%20methods%20have%20been%20widely%20studied%2C%20but%20they%20typically%20generate%20benzoic%20acid%2C%20a%20product%20with%20a%20relatively%20low%20market%20demand.%20Phenol%20is%20a%20higher%20volume%20chemical%20that%20would%20be%20an%20appealing%20target%2C%20but%20no%20methods%20currently%20exist%20for%20the%20conversion%20of%20PS%20into%20phenol.%20The%20repeat%20unit%20in%20PS%20closely%20resembles%20cumene%2C%20the%20primary%20feedstock%20used%20to%20produce%20phenol%20through%20the%20Hock%20process.%20Here%2C%20we%20investigate%20prospects%20for%20adapting%20the%20Hock%20process%20to%20PS%2C%20generating%20hydroperoxides%20through%20the%20autoxidation%20of%20benzylic%20C%5Cu2013H%20bonds%20followed%20by%20the%20acid-promoted%20rearrangement%20of%20the%20hydroperoxides%20to%20afford%20phenol%20and%20a%20partially%20oxygenated%20polymer.%20Experimental%20and%20computational%20studies%20of%20dimeric%20and%20trimeric%20PS%20model%20compounds%20show%20that%20neighboring%20phenyl%20rings%20impose%20conformational%20constraints%20that%20raise%20the%20barrier%20to%20hydrogen-atom%20transfer%20from%20the%20tertiary%20benzylic%20C%5Cu2013H%20bond.%20These%20effects%20are%20also%20evident%20with%20PS%20and%20contribute%20to%20lower%20yields%20of%20phenol%20when%20PS%20is%20subjected%20to%20Hock%20process%20conditions.%20These%20results%20provide%20valuable%20insights%20that%20have%20important%20implications%20for%20other%20efforts%20that%20seek%20to%20adapt%20small-molecule%20reactivity%20to%20polymeric%20feedstocks.%22%2C%22date%22%3A%222025-03-12%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Fjacs.4c18143%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.4c18143%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%220002-7863%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A29%3A59Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2025%5C%2F02%5C%2FJACS-Hocks-PolySty-150x150.jpeg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22TCDDW7DI%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Kiani%20et%20al.%22%2C%22parsedDate%22%3A%222025%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BKiani%2C%20D.%3B%20Ibrahim%2C%20F.%3B%20Hayden%2C%20S.%3B%20Hermans%2C%20I.%3B%20Beckham%2C%20G.%20T.%20Understanding%20the%20Origin%20of%20Negative%20Temperature%20Dependence%20and%20Activity%20of%20N-Coordinated%20Cobalt%20Sites%20during%20Ethylene%20Dimerization.%20%26lt%3Bi%26gt%3BApplied%20Catalysis%20B%3A%20Environment%20and%20Energy%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2025%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B365%26lt%3B%5C%2Fi%26gt%3B%2C%20124952.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.apcatb.2024.124952%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.apcatb.2024.124952%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Understanding%20the%20origin%20of%20negative%20temperature%20dependence%20and%20activity%20of%20N-coordinated%20cobalt%20sites%20during%20ethylene%20dimerization%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Daniyal%22%2C%22lastName%22%3A%22Kiani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Faysal%22%2C%22lastName%22%3A%22Ibrahim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Steven%22%2C%22lastName%22%3A%22Hayden%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Gregg%20T.%22%2C%22lastName%22%3A%22Beckham%22%7D%5D%2C%22abstractNote%22%3A%22The%20on-demand%20production%20of%20short-chain%20linear%20alpha%20olefins%20%28LAOs%3B%20C4-C8%29%20via%20C2H4%20dimerization%20and%20oligomerization%20is%20industrially%20attractive%2C%20prompting%20extensive%20research%20on%20designing%20active%2C%20selective%2C%20and%20stable%20catalysts%20for%20industrial%20use.%20Cobalt%20supported%20on%20ammoniated%20carbon%20%28Co%28NH3%29x%5C%2FC%29%20catalysts%20have%20shown%20remarkable%20activity%20and%20selectivity%20in%20this%20process.%20However%2C%20critical%20aspects%20such%20as%20the%20active%20phase%2C%20active%20site%20structure%2C%20the%20role%20of%20the%20catalyst%20support%2C%20cobalt%20loading%20effects%2C%20and%20the%20inverse%20correlation%20of%20the%20reaction%20rate%20with%20temperature%20remain%20inadequately%20understood.%20This%20study%20systematically%20explores%20these%20factors%20using%20a%20combination%20of%20steady-state%20differential%20catalytic%20tests%2C%20in%20situ%20molecular%20characterization%20including%20diffuse%20reflectance%20UV-Vis%20%28DR-UV-Vis%29%2C%20Infrared%2C%20and%20Raman%20spectroscopies%2C%20and%20ex%20situ%20X-ray%20diffraction%20%28XRD%29%20and%20high%20annular%20aberration-corrected%20dark%20field%20transmission%20electron%20microscopy%20%28HAADF-STEM%29.%20Various%20supports%20%28SiO2%2C%20Al2O3%2C%20NH4-ZSM-5%2C%20g-C3N4%2C%20and%20C%29%20and%20cobalt%20loadings%20%281.0%5Cu20133.0%20Co%20nm%202%29%20were%20studied%20to%20determine%20the%20optimal%20catalyst%20composition%20and%20identify%20the%20active%20phase%20and%20sites.%20Carbon-supported%20catalysts%20uniquely%20produce%20C4%5Cu20138%20LAOs%20during%20C2H4%20dimerization%2C%20with%20site-time-yield%20remaining%20constant%20%28~10%203%20s%201%29%20for%201.0%5Cu20134.0%20Co%20nm%202%20at%20prolonged%20reaction%20times%20%2824%5Cu201348%20h%20time-on-stream%29.%20At%20higher%20loadings%20of%206.0%20Co%20nm%202%2C%20the%20formation%20of%20crystalline%20CoO%20and%20Co3O4%20phases%20reduces%20catalytic%20activity%20and%20LAO%20selectivity.%20Our%20findings%20show%20that%20active%20catalysts%20lack%20crystalline%20cobalt%20oxides%20and%20instead%20feature%20dispersed%20Co2%2B%20sites%2C%20tetra-coordinated%20to%20a%20mix%20of%20N%5C%2F%20NH3%20and%20O%5C%2FH2O%20ligands%2C%20which%20catalyze%20C2H4%20dimerization%20via%20the%20Cossee-Arlman%20mechanism%2C%20exhibiting%201st%20order%20dependence%20on%20C2H4%20concentration.%20The%20observed%20inverse%20rate-temperature%20correlation%20is%20attributed%20to%20compensation%20effects%20%28i.e.%2C%20presence%20of%20Cremer-Constable%20relationship%29%20linked%20to%20changes%20in%20adsorption%20enthalpic%20and%20entropic%20factors.%22%2C%22date%22%3A%2205%5C%2F2025%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.apcatb.2024.124952%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Flinkinghub.elsevier.com%5C%2Fretrieve%5C%2Fpii%5C%2FS0926337324012669%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%2209263373%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A32%3A24Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2024%5C%2F12%5C%2F1-s2.0-S0926337324012669-ga1_lrg-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%224HLZUEER%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Kurumbail%20et%20al.%22%2C%22parsedDate%22%3A%222025%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BKurumbail%2C%20U.%3B%20Darji%2C%20H.%20R.%3B%20Alvear%2C%20M.%3B%20Chen%2C%20S.%3B%20Hermans%2C%20I.%20A%20Case%20Study%20in%20the%20Development%20of%20Improved%20Promoted%20Pt%20Catalysts%20for%20Propane%20Dehydrogenation%20through%20Bayesian%20Optimization%20with%20Uncertainty%20Quantification.%20%26lt%3Bi%26gt%3BChemical%20Engineering%20Journal%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2025%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B505%26lt%3B%5C%2Fi%26gt%3B%2C%20158927.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.cej.2024.158927%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.cej.2024.158927%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22A%20case%20study%20in%20the%20development%20of%20improved%20promoted%20Pt%20catalysts%20for%20propane%20dehydrogenation%20through%20Bayesian%20optimization%20with%20uncertainty%20quantification%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Unni%22%2C%22lastName%22%3A%22Kurumbail%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Harsh%20R.%22%2C%22lastName%22%3A%22Darji%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Matias%22%2C%22lastName%22%3A%22Alvear%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Siying%22%2C%22lastName%22%3A%22Chen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Exploring%20the%20vast%20design%20space%20of%20multimetallic%20heterogeneous%20catalysts%20using%20traditional%20lab-scale%20reactors%20is%20often%20time-consuming%20and%20labor-intensive.%20This%20is%20due%20to%20the%20complexity%20of%20catalyst%20formulation%20and%20challenges%20with%20data%20quality%20arising%20from%20imprecise%20synthesis%20and%20reactivity%20testing.%20In%20this%20study%2C%20we%20present%20a%20strategy%20that%20leverages%20Bayesian%20optimization%20to%20efficiently%20identify%20promising%20catalysts%20within%20a%20large%20design%20space%5Cu2014over%201%20million%20possible%20formulations%5Cu2014of%20Pt%5C%2F%5Cu03b3-Al2O3%20catalysts%20promoted%20with%20five%20different%20metals%20%28Sn%2C%20Ga%2C%20Fe%2C%20Cu%2C%20and%20Ca%29.%20Our%20approach%20employs%20a%20two-tiered%20optimization%20process%3A%20initially%2C%20we%20utilize%20a%20coarser%20grid%20of%20catalyst%20formulations%20to%20develop%20a%20broader%20model.%20Subsequently%20we%20use%20a%20refined%20search%20incorporating%20finer%20variations%20in%20metal%20loadings.%20We%20also%20explore%20the%20impact%20of%20different%20surrogate%20models%20on%20the%20performance%20of%20the%20Bayesian%20optimization%20algorithm.%20By%20integrating%20uncertainty%20into%20the%20surrogate%20model%2C%20we%20reduce%20overfitting%20and%20improve%20our%20ability%20to%20predict%20catalyst%20performance.%20This%20combined%20approach%20allows%20us%20to%20rapidly%20identify%20high-reactivity%2C%20high-selectivity%20multimetallic%20catalysts%20comparable%20to%20industrial%20materials.%20Our%20method%20demonstrates%20a%20practical%2C%20iterative%20framework%20for%20experimentalists%20to%20efficiently%20explore%20novel%20chemistries%2C%20experimental%20conditions%2C%20or%20mechanistic%20hypotheses.%22%2C%22date%22%3A%2202%5C%2F2025%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.cej.2024.158927%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Flinkinghub.elsevier.com%5C%2Fretrieve%5C%2Fpii%5C%2FS1385894724104184%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%2213858947%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A32%3A47Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2024%5C%2F12%5C%2FGraphical-Abstract-150x150.png%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22AVIVESS3%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Alvear%20et%20al.%22%2C%22parsedDate%22%3A%222025%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BAlvear%2C%20M.%3B%20Lopez-Gonzalez%2C%20J.%3B%20St%26%23xE4%3Bglich%2C%20C.%3B%20Al%20Abdulghani%2C%20A.%20J.%3B%20Er%26%23xE4%3Bnen%2C%20K.%3B%20Haase%2C%20S.%3B%20Salmi%2C%20T.%3B%20Hermans%2C%20I.%20Ammonia%3A%20A%20Vital%20Additive%20in%20the%20Epoxidation%20of%20Propylene%20over%20TS-1%20Extrudates.%20%26lt%3Bi%26gt%3BChemical%20Engineering%20Journal%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2025%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B506%26lt%3B%5C%2Fi%26gt%3B%2C%20160229.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.cej.2025.160229%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.cej.2025.160229%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Ammonia%3A%20A%20vital%20additive%20in%20the%20epoxidation%20of%20propylene%20over%20TS-1%20extrudates%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Matias%22%2C%22lastName%22%3A%22Alvear%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jadiel%22%2C%22lastName%22%3A%22Lopez-Gonzalez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Christopher%22%2C%22lastName%22%3A%22St%5Cu00e4glich%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Abdullah%20J.%22%2C%22lastName%22%3A%22Al%20Abdulghani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Kari%22%2C%22lastName%22%3A%22Er%5Cu00e4nen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Stefan%22%2C%22lastName%22%3A%22Haase%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Tapio%22%2C%22lastName%22%3A%22Salmi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Since%20the%20discovery%20of%20titanium%20silicate-1%20%28TS-1%29%20by%20Enichem%20several%20decades%20ago%2C%20the%20addition%20in%20small%20amounts%20of%20ammonia%20to%20the%20feed%20has%20been%20frequently%20mentioned%20in%20the%20patent%20literature%20as%20being%20key%20to%20improving%20the%20catalytic%20performance%20in%20epoxidations.%20The%20present%20study%20aims%20to%20investigate%20the%20molecular%20effect%20of%20this%20promotor.%20To%20achieve%20this%2C%20we%20addressed%20the%20mass%20transfer%20limitations%20of%20the%20reaction%20using%20shaped%20extrudates.%20Under%20the%20investigated%20conditions%2C%20the%20addition%20of%2033%20ppm%20of%20ammonia%20to%20the%20reactor%20feed%20increases%20the%20epoxide%20selectivity%20from%2060%20%25%20to%20100%20%25.%20However%2C%20the%20improvement%20in%20selectivity%20is%20accompanied%20by%20a%20decrease%20in%20activity%20as%20the%20concentration%20of%20the%20additive%20increases.%20The%20effect%20of%20ammonia%20was%20further%20explored%20through%20time-resolved%20IR%20experiments%20and%20DFT%20calculations%2C%20which%20reveals%20an%20interaction%20between%20ammonia%20and%20the%20titanium%20active%20sites%2C%20leading%20to%20the%20formation%20of%20more%20accessible%20pentacoordinate%20titanium%20active%20sites.%20This%20work%20highlights%20the%20importance%20of%20additives%20in%20industrial%20system%20studies%2C%20providing%20valuable%20insights%20for%20both%20industrial%20applications%20and%20academic%20research.%22%2C%22date%22%3A%2201%5C%2F2025%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.cej.2025.160229%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Flinkinghub.elsevier.com%5C%2Fretrieve%5C%2Fpii%5C%2FS1385894725010344%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%2213858947%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A32%3A54Z%22%7D%7D%2C%7B%22key%22%3A%22CQLBJKFU%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Kiani%20et%20al.%22%2C%22parsedDate%22%3A%222024-06-20%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BKiani%2C%20D.%3B%20Rebarchik%2C%20M.%3B%20Ryu%2C%20T.%3B%20Lebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Lo%2C%20W.-S.%3B%20Ottinger%2C%20N.%3B%20Xi%2C%20Y.%3B%20Liu%2C%20Z.%20G.%3B%20Hermans%2C%20I.%20Experimental%20Perspective%20on%20Occluded%20CuxOy%20Nanoclusters%20in%20Hydrothermally%20Aged%20Cu-SSZ-13%20SCR%20Catalysts.%20%26lt%3Bi%26gt%3BChem%20Catalysis%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2024%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B4%26lt%3B%5C%2Fi%26gt%3B%20%286%29.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.checat.2024.101012%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.checat.2024.101012%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Experimental%20perspective%20on%20occluded%20CuxOy%20nanoclusters%20in%20hydrothermally%20aged%20Cu-SSZ-13%20SCR%20catalysts%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Daniyal%22%2C%22lastName%22%3A%22Kiani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Michael%22%2C%22lastName%22%3A%22Rebarchik%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Taekyung%22%2C%22lastName%22%3A%22Ryu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Wei-Shang%22%2C%22lastName%22%3A%22Lo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Nathan%22%2C%22lastName%22%3A%22Ottinger%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Yuanzhou%22%2C%22lastName%22%3A%22Xi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Z.%20Gerald%22%2C%22lastName%22%3A%22Liu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22%22%2C%22date%22%3A%222024-06-20%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.checat.2024.101012%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fwww.cell.com%5C%2Fchem-catalysis%5C%2Fabstract%5C%2FS2667-1093%2824%2900161-1%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%222667-1107%2C%202667-1093%22%2C%22language%22%3A%22English%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A29%3A10Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2024%5C%2F06%5C%2FChem-Catalysis-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%225ISR7L3F%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Kurumbail%20et%20al.%22%2C%22parsedDate%22%3A%222024-03-27%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BKurumbail%2C%20U.%3B%20McDermott%2C%20W.%20P.%3B%20Lebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Hermans%2C%20I.%20From%20Microkinetic%20Model%20to%20Process%3A%20Understanding%20the%20Role%20of%20the%20Boron%20Nitride%20Surface%20and%20Gas%20Phase%20Chemistry%20in%20the%20Oxidative%20Dehydrogenation%20of%20Propane.%20%26lt%3Bi%26gt%3BReact.%20Chem.%20Eng.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2024%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B9%26lt%3B%5C%2Fi%26gt%3B%20%284%29%2C%20795%26%23x2013%3B802.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FD3RE00600J%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FD3RE00600J%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22From%20microkinetic%20model%20to%20process%3A%20understanding%20the%20role%20of%20the%20boron%20nitride%20surface%20and%20gas%20phase%20chemistry%20in%20the%20oxidative%20dehydrogenation%20of%20propane%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Unni%22%2C%22lastName%22%3A%22Kurumbail%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22William%20P.%22%2C%22lastName%22%3A%22McDermott%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22After%20naphtha%20steam%20cracking%2C%20endothermic%20propylene%20production%20via%20direct%20dehydrogenation%20%28PDH%29%20is%20one%20of%20the%20most%20energy-intensive%20processes%20in%20the%20chemical%20industry.%20The%20exothermic%20alternative%2C%20oxidative%20dehydrogenation%20of%20propane%20%28ODHP%29%2C%20has%20been%20investigated%20for%20decades%20over%20metal-oxide%20catalysts%20but%20still%20lacks%20the%20propylene%20selectivity%20necessary%20for%20industrial%20viability.%20Recently%20proposed%20boron-based%20catalysts%20for%20ODHP%20show%20improved%20selectivity%20to%20propylene%20via%20a%20surface-initiated%20gas-phase%20free%20radical%20mechanism%20that%20is%20remarkably%20selective.%20Aiming%20at%20process%20improvements%20that%20can%20further%20boost%20propylene%20selectivity%2C%20we%20investigated%20the%20mechanism%28s%29%20by%20which%20propylene%20selectivity%20is%20lost.%20We%20find%20that%20surface-mediated%20propylene%20marginally%20affects%20the%20initial%20selectivity%20to%20propylene.%20We%20hypothesize%20this%20is%20likely%20due%20to%20the%20initial%20n-propyl%20vs.%20i-propyl%20radical%20formation%20rate%20over%20the%20surface%20as%20compared%20to%20the%20gas-phase%20chemistry.%20This%20suggests%20that%20shifting%20the%20reaction%20flux%20more%20towards%20the%20gas%20phase%20could%20improve%20the%20selectivity.%20However%2C%20we%20also%20observed%20that%20propylene%20predominantly%20over-oxidizes%20in%20the%20gas-phase%20but%20not%20over%20the%20surface.%20Turning%20to%20the%20gas-phase%20chemistry%2C%20we%20are%20unable%20to%20boost%20the%20selectivity%20above%20that%20of%20the%20underlying%20background%20reactivity%20in%20a%20tube%2C%20despite%20the%20use%20of%20radical%20accelerants%20such%20as%20NO%20and%20O3.%20Our%20work%20suggests%20that%20future%20process%20improvements%20should%20focus%20on%20tuning%20the%20radical%20distribution%20in%20the%20gas-phase%20chemistry.%22%2C%22date%22%3A%222024-03-27%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1039%5C%2FD3RE00600J%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fpubs.rsc.org%5C%2Fen%5C%2Fcontent%5C%2Farticlelanding%5C%2F2024%5C%2Fre%5C%2Fd3re00600j%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%222058-9883%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A36%3A18Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2024%5C%2F02%5C%2FTable-of-contents-graphic-scaled-1-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22IFHH8PFP%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Alvear%20et%20al.%22%2C%22parsedDate%22%3A%222024-03-01%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BAlvear%2C%20M.%3B%20Schmidt%2C%20C.%3B%20Reinsdorf%2C%20O.%3B%20Lebron-Rodrigez%2C%20E.%3B%20Al%20Abdulghani%2C%20A.%3B%20Hermans%2C%20I.%3B%20Peurla%2C%20M.%3B%20Lastusaari%2C%20M.%3B%20Er%26%23xE4%3Bnen%2C%20K.%3B%20Murzin%2C%20D.%20Yu.%3B%20Kumar%2C%20N.%3B%20Salmi%2C%20T.%20Ti-MWW%20Catalysts%20for%20Propylene%20Oxide%20Production%3A%20Influence%20of%20Si%5C%2FTi%20Ratio%20and%20Calcination%20Conditions.%20%26lt%3Bi%26gt%3BCatal%20Lett%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2024%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B154%26lt%3B%5C%2Fi%26gt%3B%20%283%29%2C%20834%26%23x2013%3B845.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs10562-023-04350-x%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs10562-023-04350-x%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Ti-MWW%20Catalysts%20for%20Propylene%20Oxide%20Production%3A%20Influence%20of%20Si%5C%2FTi%20Ratio%20and%20Calcination%20Conditions%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Matias%22%2C%22lastName%22%3A%22Alvear%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Christoph%22%2C%22lastName%22%3A%22Schmidt%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ole%22%2C%22lastName%22%3A%22Reinsdorf%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%22%2C%22lastName%22%3A%22Lebron-Rodrigez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Abdullah%22%2C%22lastName%22%3A%22Al%20Abdulghani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Markus%22%2C%22lastName%22%3A%22Peurla%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Mika%22%2C%22lastName%22%3A%22Lastusaari%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Kari%22%2C%22lastName%22%3A%22Er%5Cu00e4nen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Dmitry%20Yu.%22%2C%22lastName%22%3A%22Murzin%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Narendra%22%2C%22lastName%22%3A%22Kumar%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Tapio%22%2C%22lastName%22%3A%22Salmi%22%7D%5D%2C%22abstractNote%22%3A%22Titanium%20silicates%20of%20MWW%20structures%20with%20different%20Si%5C%2FTi%20ratios%20were%20prepared%20via%20hydrothermal%20synthesis%20using%20piperidine%20as%20the%20structure%20directing%20agent%20and%20boric%20acid%20as%20the%20crystallization%20agent.%20All%20the%20syntheses%20resulted%20in%20highly%20crystalline%20materials%20independent%20of%20the%20Si%5C%2FTi%20ratio.%20The%20observed%20morphology%20showed%20MWW-like%20well-defined%20thin%20hexagonal%20platelets.%20The%20synthesized%20Ti-MWW%20materials%20exhibited%20higher%20surface%20areas%20and%20partial%20meso-porosity%20compared%20to%20the%20commercial%20TS-1%20catalyst.%20The%20coordination%20of%20the%20Ti-species%20was%20investigated%20by%20UV%5Cu2013vis-%20and%20IR-spectroscopy.%20The%20MWW%20titanium%20silicates%20were%20tested%20for%20the%20catalytic%20performance%20in%20the%20epoxidation%20of%20propylene%20in%20a%20laboratory-scale%20trickle%20bed%20reactor%20to%20compare%20their%20clear%20different%20physico-chemical%20properties%20with%20the%20commercial%20TS-1.%20The%20synthesized%20Ti-MWW%20materials%20showed%20significantly%20higher%20catalytic%20activities%2C%20up%20to%203.5%20times%2C%20using%20acetonitrile%20as%20the%20solvent%20and%20enhanced%20epoxide%20selectivities%20partially%20up%20to%20100%25%20in%20methanol%20unlike%20TS-1.%20The%20effect%20of%20the%20Ti%20content%20in%20the%20MWW%20and%20the%20calcination%20conditions%20were%20investigated%20in%20propylene%20epoxidation%2C%20revealing%20the%20beneficial%20effect%20of%20a%20lower%20calcination%20temperature%20and%20an%20increased%20Ti%20content%20on%20the%20activity.%20The%20catalytic%20results%20were%20correlated%20with%20the%20physico-chemical%20properties%20of%20the%20synthesized%20materials.%22%2C%22date%22%3A%222024-03-01%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1007%5C%2Fs10562-023-04350-x%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs10562-023-04350-x%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221572-879X%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A34%3A52Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2F10562_2023_4350_Figa_HTML-150x150.png%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%225EX9RXEQ%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Kamkar%20et%20al.%22%2C%22parsedDate%22%3A%222024-02-26%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BKamkar%2C%20M.%3B%20Leonard%2C%20K.%20C.%3B%20Ferrer%2C%20I.%3B%20Loo%2C%20S.%20C.%20J.%3B%20Biddinger%2C%20E.%20J.%3B%20Brady%2C%20D.%3B%20Carrier%2C%20D.%20J.%3B%20Gathergood%2C%20N.%3B%20Han%2C%20H.%3B%20Hermans%2C%20I.%3B%20Hii%2C%20K.%20K.%20M.%3B%20Hwang%2C%20B.%20J.%3B%20Loh%2C%20W.%3B%20Meier%2C%20M.%20A.%20R.%3B%20Marr%2C%20A.%20C.%3B%20Newton%2C%20G.%20N.%3B%20Srubar%2C%20W.%20V.%20I.%3B%20Yan%2C%20N.%3B%20Tam%2C%20M.%20K.%3B%20Chen%2C%20J.%3B%20Moores%2C%20A.%20H.%3B%20Subramaniam%2C%20B.%3B%20Licence%2C%20P.%3B%20Serrano%2C%20J.%20F.%20Artificial%20Intelligence%20%28AI%29%20for%20Sustainable%20Resource%20Management%20and%20Chemical%20Processes.%20%26lt%3Bi%26gt%3BACS%20Sustainable%20Chem.%20Eng.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2024%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B12%26lt%3B%5C%2Fi%26gt%3B%20%288%29%2C%202924%26%23x2013%3B2926.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facssuschemeng.4c01004%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facssuschemeng.4c01004%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Artificial%20Intelligence%20%28AI%29%20for%20Sustainable%20Resource%20Management%20and%20Chemical%20Processes%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Milad%22%2C%22lastName%22%3A%22Kamkar%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Kevin%20C.%22%2C%22lastName%22%3A%22Leonard%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ivet%22%2C%22lastName%22%3A%22Ferrer%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Say%20Chye%20Joachim%22%2C%22lastName%22%3A%22Loo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Elizabeth%20J.%22%2C%22lastName%22%3A%22Biddinger%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Dean%22%2C%22lastName%22%3A%22Brady%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Danielle%20Julie%22%2C%22lastName%22%3A%22Carrier%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Nicholas%22%2C%22lastName%22%3A%22Gathergood%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Hongxian%22%2C%22lastName%22%3A%22Han%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22King%20Kuok%20Mimi%22%2C%22lastName%22%3A%22Hii%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Bing%20Joe%22%2C%22lastName%22%3A%22Hwang%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Watson%22%2C%22lastName%22%3A%22Loh%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Michael%20A.%20R.%22%2C%22lastName%22%3A%22Meier%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Andrew%20C.%22%2C%22lastName%22%3A%22Marr%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Graham%20N.%22%2C%22lastName%22%3A%22Newton%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Wil%20V.%20III%22%2C%22lastName%22%3A%22Srubar%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ning%22%2C%22lastName%22%3A%22Yan%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Michael%20KC%22%2C%22lastName%22%3A%22Tam%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jingwen%22%2C%22lastName%22%3A%22Chen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Audrey%20H.%22%2C%22lastName%22%3A%22Moores%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Bala%22%2C%22lastName%22%3A%22Subramaniam%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Peter%22%2C%22lastName%22%3A%22Licence%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Julio%20F.%22%2C%22lastName%22%3A%22Serrano%22%7D%5D%2C%22abstractNote%22%3A%22%22%2C%22date%22%3A%222024-02-26%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facssuschemeng.4c01004%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facssuschemeng.4c01004%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%22%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A29%3A10Z%22%7D%7D%2C%7B%22key%22%3A%22RWELNFK9%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Al%20Abdulghani%20et%20al.%22%2C%22parsedDate%22%3A%222024%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BAl%20Abdulghani%2C%20A.%20J.%3B%20Turizo-Pinilla%2C%20E.%20E.%3B%20Fabregas-Angulo%2C%20M.%20J.%3B%20Hagmann%2C%20R.%20H.%3B%20Ibrahim%2C%20F.%3B%20Jansen%2C%20J.%20H.%3B%20Agbi%2C%20T.%20O.%3B%20Bhat%2C%20S.%3B%20Sep%26%23xFA%3Blveda-Pag%26%23xE1%3Bn%2C%20M.%3B%20Kraimer%2C%20M.%20O.%3B%20Queen%2C%20C.%20M.%3B%20Sun%2C%20Z.%3B%20Nikolla%2C%20E.%3B%20Pag%26%23xE1%3Bn-Torres%2C%20Y.%20J.%3B%20Hermans%2C%20I.%20Realizing%20Synergy%20between%20Cu%2C%20Ga%2C%20and%20Zr%20for%20Selective%20CO2%20Hydrogenation%20to%20Methanol.%20%26lt%3Bi%26gt%3BApplied%20Catalysis%20B%3A%20Environment%20and%20Energy%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2024%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B355%26lt%3B%5C%2Fi%26gt%3B%2C%20124198.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.apcatb.2024.124198%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.apcatb.2024.124198%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Realizing%20synergy%20between%20Cu%2C%20Ga%2C%20and%20Zr%20for%20selective%20CO2%20hydrogenation%20to%20methanol%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Abdullah%20J.%22%2C%22lastName%22%3A%22Al%20Abdulghani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgar%20E.%22%2C%22lastName%22%3A%22Turizo-Pinilla%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Maria%20J.%22%2C%22lastName%22%3A%22Fabregas-Angulo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ryan%20H.%22%2C%22lastName%22%3A%22Hagmann%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Faysal%22%2C%22lastName%22%3A%22Ibrahim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jacob%20H.%22%2C%22lastName%22%3A%22Jansen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Theodore%20O.%22%2C%22lastName%22%3A%22Agbi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Samiha%22%2C%22lastName%22%3A%22Bhat%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Miguel%22%2C%22lastName%22%3A%22Sep%5Cu00falveda-Pag%5Cu00e1n%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Morgan%20O.%22%2C%22lastName%22%3A%22Kraimer%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Collin%20M.%22%2C%22lastName%22%3A%22Queen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Zhuoran%22%2C%22lastName%22%3A%22Sun%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Eranda%22%2C%22lastName%22%3A%22Nikolla%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Yomaira%20J.%22%2C%22lastName%22%3A%22Pag%5Cu00e1n-Torres%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Hydrogenating%20CO2%20to%20methanol%20with%20high%20yields%20and%20selectivity%20remains%20a%20kinetic%20challenge.%20We%20report%20ternary%20Cu-Ga-Zr%20catalysts%20with%20promising%20performances.%20Methanol%20productivity%20and%20selectivity%20were%20highest%20on%20coprecipitated%20samples%20containing%20approximately%2020%20wt%25%20of%20each%20metal.%20At%207%25%20isoconversion%2C%20this%20ternary%20system%20was%20more%20selective%20to%20methanol%20%2860%20%5Cu00b1%201%25%29%20than%20CuZrOx%20%2851%20%5Cu00b1%201%25%29%20and%20CuGaOx%20%2853%20%5Cu00b1%203%25%29%20at%20the%20same%20Cu%20loading.%20We%20uncover%20the%20importance%20of%20the%20Cu%5C%2FZr%20interface%20for%20CO2%20adsorption%2C%20Cu%5C%2FGa%20interface%20for%20H%20adsorption%2C%20and%20metallic%20Cu%20for%20H%5Cu2013H%20dissociation.%20Methanol%20formation%20on%20these%20catalysts%20was%20found%20to%20be%20first%20order%20in%20H2%2C%20implying%20the%20reaction%20was%20likely%20to%20be%20rate-limited%20by%20hydrogen%20activation.%20In%20fact%2C%20the%20methanol%20space-time%20yield%20correlated%20linearly%20with%20the%20H2%5C%2FD2%20exchange%20rate.%20We%20propose%20a%20catalytic%20pathway%20wherein%20the%20production%20of%20the%20byproduct%20CO%20is%20hindered%20by%20the%20presence%20of%20adsorbed%20H.%22%2C%22date%22%3A%2210%5C%2F2024%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.apcatb.2024.124198%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Flinkinghub.elsevier.com%5C%2Fretrieve%5C%2Fpii%5C%2FS0926337324005125%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%2209263373%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A33%3A23Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2024%5C%2F05%5C%2FgraphicalAbstract_2000x800-150x150.png%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22XE9HU7HL%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Dong%20et%20al.%22%2C%22parsedDate%22%3A%222024%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BDong%2C%20S.%3B%20Ryu%2C%20T.%3B%20Oi%2C%20C.%3B%20Wu%2C%20J.%3B%20Altvater%2C%20N.%20R.%3B%20Hagmann%2C%20R.%3B%20Alikhani%2C%20Z.%3B%20Lebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Jansen%2C%20J.%20H.%3B%20Cecon%2C%20V.%20S.%3B%20Curtzwiler%2C%20G.%20W.%3B%20Vorst%2C%20K.%20L.%3B%20Huber%2C%20G.%20W.%3B%20Hermans%2C%20I.%20Catalytic%20Conversion%20of%20Post-Consumer%20Recycled%20High-Density%20Polyethylene%20Oil%20over%20Zn-Impregnated%20ZSM-5%20Catalysts.%20%26lt%3Bi%26gt%3BChemical%20Engineering%20Journal%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2024%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B482%26lt%3B%5C%2Fi%26gt%3B%2C%20148889.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.cej.2024.148889%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.cej.2024.148889%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Catalytic%20conversion%20of%20post-consumer%20recycled%20high-density%20polyethylene%20oil%20over%20Zn-impregnated%20ZSM-5%20catalysts%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Son%22%2C%22lastName%22%3A%22Dong%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Taekyung%22%2C%22lastName%22%3A%22Ryu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Collin%22%2C%22lastName%22%3A%22Oi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jiayang%22%2C%22lastName%22%3A%22Wu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Natalie%20R.%22%2C%22lastName%22%3A%22Altvater%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ryan%22%2C%22lastName%22%3A%22Hagmann%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Zahra%22%2C%22lastName%22%3A%22Alikhani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jacob%20H.%22%2C%22lastName%22%3A%22Jansen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Victor%20S.%22%2C%22lastName%22%3A%22Cecon%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Greg%20W.%22%2C%22lastName%22%3A%22Curtzwiler%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Keith%20L.%22%2C%22lastName%22%3A%22Vorst%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22George%20W.%22%2C%22lastName%22%3A%22Huber%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22The%20catalytic%20conversion%20of%20post-consumer%20recycled%20high-density%20polyethylene%20%28PCR-HDPE%29%20pyrolysis%20oil%20was%20investigated%20using%20modified%20ZSM-5%20zeolites%2C%20prepared%20under%20different%20conditions.%20The%20PCR-HDPE%20oil%2C%20obtained%20through%20pyrolysis%20at%20500%20%5Cu25e6C%20followed%20by%20distillation%20at%20165%20%5Cu25e6C%2C%20contained%20a%20naphtha%20fraction%20hydrocarbons%20suitable%20for%20catalytic%20upgrading.%20H%5C%2FZSM-5%20converts%20PCR-HDPE%20naphtha%20fraction%20oil%20primarily%20into%20BTX%2C%20along%20with%20light%20paraffins%20and%20olefins.%20Introducing%20mesoporosity%20led%20to%20increased%20propylene%20yield%20at%20the%20expense%20of%20BTX.%20Zn%20impregnation%20onto%20H%5C%2FZSM-5%20and%20H-meso%5C%2FZSM-5%20enhanced%20BTX%20yield%20by%20up%20to%2013%20%25.%20However%2C%20Zn-meso%5C%2FZSM5%20exhibited%20a%20lower%20BTX%20yield%20than%20Zn%5C%2FZSM-5%20with%20the%20same%20Zn%20loadings%2C%20especially%20after%20additional%20steam%20treatment%20at%20700%20%5Cu25e6C.%20Spent%20catalysts%20revealed%20no%20noticeable%20increase%20in%20metal%20contaminants%20such%20as%20calcium%20and%20aluminum%20that%20were%20present%20in%20the%20PCR-HDPE.%20The%20Zn%5C%2FZSM-5%20catalyst%20was%20stable%20for%20more%20than%2050%20h%20time%20on%20stream%20and%20showed%20promising%20potential%20for%20upgrading%20PCR-HDPE%20naphtha%20fraction%20oils.%22%2C%22date%22%3A%2202%5C%2F2024%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.cej.2024.148889%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Flinkinghub.elsevier.com%5C%2Fretrieve%5C%2Fpii%5C%2FS1385894724003747%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%2213858947%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A33%3A13Z%22%7D%7D%2C%7B%22key%22%3A%22JBY9X6ZK%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22G%5Cu00f6ltl%20et%20al.%22%2C%22parsedDate%22%3A%222024%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BG%26%23xF6%3Bltl%2C%20F.%3B%20Bhandari%2C%20S.%3B%20Lebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Gold%2C%20J.%20I.%3B%20Hutton%2C%20D.%20J.%3B%20Zones%2C%20S.%20I.%3B%20Hermans%2C%20I.%3B%20Dumesic%2C%20J.%20A.%3B%20Mavrikakis%2C%20M.%20Exploring%20the%20Impact%20of%20Active%20Site%20Structure%20on%20the%20Conversion%20of%20Methane%20to%20Methanol%20in%20Cu-Exchanged%20Zeolites.%20%26lt%3Bi%26gt%3BAngewandte%20Chemie%20International%20Edition%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2024%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B63%26lt%3B%5C%2Fi%26gt%3B%20%2823%29%2C%20e202403179.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fanie.202403179%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fanie.202403179%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Exploring%20the%20Impact%20of%20Active%20Site%20Structure%20on%20the%20Conversion%20of%20Methane%20to%20Methanol%20in%20Cu-Exchanged%20Zeolites%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Florian%22%2C%22lastName%22%3A%22G%5Cu00f6ltl%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Saurabh%22%2C%22lastName%22%3A%22Bhandari%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jake%20I.%22%2C%22lastName%22%3A%22Gold%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Daniel%20J.%22%2C%22lastName%22%3A%22Hutton%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Stacey%20I.%22%2C%22lastName%22%3A%22Zones%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22James%20A.%22%2C%22lastName%22%3A%22Dumesic%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Manos%22%2C%22lastName%22%3A%22Mavrikakis%22%7D%5D%2C%22abstractNote%22%3A%22In%20the%20past%2C%20Cu-oxo%20or%20-hydroxy%20clusters%20hosted%20in%20zeolites%20have%20been%20suggested%20to%20enable%20the%20selective%20conversion%20of%20methane%20to%20methanol%2C%20but%20the%20impact%20of%20the%20active%20site%26%23039%3Bs%20stoichiometry%20and%20structure%20on%20methanol%20production%20is%20still%20poorly%20understood.%20Herein%2C%20we%20apply%20theoretical%20modeling%20in%20conjunction%20with%20experiments%20to%20study%20the%20impact%20of%20these%20two%20factors%20on%20partial%20methane%20oxidation%20in%20the%20Cu-exchanged%20zeolite%20SSZ-13.%20Phase%20diagrams%20developed%20from%20first-principles%20suggest%20that%20Cu-hydroxy%20or%20Cu-oxo%20dimers%20are%20stabilized%20when%20O2%20or%20N2O%20are%20used%20to%20activate%20the%20catalyst%2C%20respectively.%20We%20confirm%20these%20predictions%20experimentally%20and%20determine%20that%20in%20a%20stepwise%20conversion%20process%2C%20Cu-oxo%20dimers%20can%20convert%20twice%20as%20much%20methane%20to%20methanol%20compared%20to%20Cu-hydroxyl%20dimers.%20Our%20theoretical%20models%20rationalize%20how%20Cu-di-oxo%20dimers%20can%20convert%20up%20to%20two%20methane%20molecules%20to%20methanol%2C%20while%20Cu-di-hydroxyl%20dimers%20can%20convert%20only%20one%20methane%20molecule%20to%20methanol%20per%20catalytic%20cycle.%20These%20findings%20imply%20that%20in%20Cu%20clusters%2C%20at%20least%20one%20oxo%20group%20or%20two%20hydroxyl%20groups%20are%20needed%20to%20convert%20one%20methane%20molecule%20to%20methanol%20per%20cycle.%20This%20simple%20structure%5Cu2013activity%20relationship%20allows%20to%20intuitively%20understand%20the%20potential%20of%20small%20oxygenated%20or%20hydroxylated%20transition%20metal%20clusters%20to%20convert%20methane%20to%20methanol.%22%2C%22date%22%3A%222024%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1002%5C%2Fanie.202403179%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fonlinelibrary.wiley.com%5C%2Fdoi%5C%2Fabs%5C%2F10.1002%5C%2Fanie.202403179%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221521-3773%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A29%3A13Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2024%5C%2F05%5C%2Fanie202403179-toc-0001-m-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22VCCAMJA9%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Cendejas%20et%20al.%22%2C%22parsedDate%22%3A%222023-11-29%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BCendejas%2C%20M.%20C.%3B%20Paredes%20Mellone%2C%20O.%20A.%3B%20Kurumbail%2C%20U.%3B%20Zhang%2C%20Z.%3B%20Jansen%2C%20J.%20H.%3B%20Ibrahim%2C%20F.%3B%20Dong%2C%20S.%3B%20Vinson%2C%20J.%3B%20Alexandrova%2C%20A.%20N.%3B%20Sokaras%2C%20D.%3B%20Bare%2C%20S.%20R.%3B%20Hermans%2C%20I.%20Tracking%20Active%20Phase%20Behavior%20on%20Boron%20Nitride%20during%20the%20Oxidative%20Dehydrogenation%20of%20Propane%20Using%20Operando%20X-Ray%20Raman%20Spectroscopy.%20%26lt%3Bi%26gt%3BJ.%20Am.%20Chem.%20Soc.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2023%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B145%26lt%3B%5C%2Fi%26gt%3B%20%2847%29%2C%2025686%26%23x2013%3B25694.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.3c08679%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.3c08679%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Tracking%20Active%20Phase%20Behavior%20on%20Boron%20Nitride%20during%20the%20Oxidative%20Dehydrogenation%20of%20Propane%20Using%20Operando%20X-ray%20Raman%20Spectroscopy%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Melissa%20C.%22%2C%22lastName%22%3A%22Cendejas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Oscar%20A.%22%2C%22lastName%22%3A%22Paredes%20Mellone%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Unni%22%2C%22lastName%22%3A%22Kurumbail%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Zisheng%22%2C%22lastName%22%3A%22Zhang%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jacob%20H.%22%2C%22lastName%22%3A%22Jansen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Faysal%22%2C%22lastName%22%3A%22Ibrahim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Son%22%2C%22lastName%22%3A%22Dong%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22John%22%2C%22lastName%22%3A%22Vinson%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Anastassia%20N.%22%2C%22lastName%22%3A%22Alexandrova%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Dimosthenis%22%2C%22lastName%22%3A%22Sokaras%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Simon%20R.%22%2C%22lastName%22%3A%22Bare%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Hexagonal%20boron%20nitride%20%28hBN%29%20is%20a%20highly%20selective%20catalyst%20for%20the%20oxidative%20dehydrogenation%20of%20propane%20%28ODHP%29%20to%20propylene.%20Using%20a%20variety%20of%20ex%20situ%20characterization%20techniques%2C%20the%20activity%20of%20the%20catalyst%20has%20been%20attributed%20to%20the%20formation%20of%20an%20amorphous%20boron%20oxyhydroxide%20surface%20layer.%20The%20ODHP%20reaction%20mechanism%20proceeds%20via%20a%20combination%20of%20surface%20mediated%20and%20gas%20phase%20propagated%20radical%20reactions%20with%20the%20relative%20importance%20of%20both%20depending%20on%20the%20surface-to-void-volume%20ratio.%20Here%20we%20demonstrate%20the%20unique%20capability%20of%20operando%20X-ray%20Raman%20spectroscopy%20%28XRS%29%20to%20investigate%20the%20oxyfunctionalization%20of%20the%20catalyst%20under%20reaction%20conditions%20%281%20mm%20outer%20diameter%20reactor%2C%20500%20to%20550%20%5Cu00b0C%2C%20P%20%3D%2030%20kPa%20C3H8%2C%2015%20kPa%20O2%2C%2056%20kPa%20He%29.%20We%20probe%20the%20effect%20of%20a%20water%20cofeed%20on%20the%20surface%20of%20the%20activated%20catalyst%20and%20find%20that%20water%20removes%20boron%20oxyhydroxide%20from%20the%20surface%2C%20resulting%20in%20a%20lower%20reaction%20rate%20when%20the%20surface%20reaction%20dominates%20and%20an%20enhanced%20reaction%20rate%20when%20the%20gas%20phase%20contribution%20dominates.%20Computational%20description%20of%20the%20surface%20transformations%20at%20an%20atomic-level%20combined%20with%20high%20precision%20XRS%20spectra%20simulations%20with%20the%20OCEAN%20code%20rationalize%20the%20experimental%20observations.%20This%20work%20establishes%20XRS%20as%20a%20powerful%20technique%20for%20the%20investigation%20of%20light%20element-containing%20catalysts%20under%20working%20conditions.%22%2C%22date%22%3A%222023-11-29%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Fjacs.3c08679%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.3c08679%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%220002-7863%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A39%3A09Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fimages_medium_ja3c08679_0004-150x150.gif%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22VL7DJGH8%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Agbi%20et%20al.%22%2C%22parsedDate%22%3A%222023-09-01%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BAgbi%2C%20T.%3B%20Lo%2C%20W.-S.%3B%20Baamran%2C%20K.%3B%20Ryu%2C%20T.%3B%20Cheung%2C%20C.%3B%20Rezaei%2C%20F.%3B%20Hermans%2C%20I.%203D-Printed%20Boron%20Nitride%20Catalytic%20Monoliths%20for%20Oxidative%20Dehydrogenation%20of%20Propane.%20%26lt%3Bi%26gt%3BTop%20Catal%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2023%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B66%26lt%3B%5C%2Fi%26gt%3B%20%2815%29%2C%201152%26%23x2013%3B1160.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11244-023-01819-2%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11244-023-01819-2%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%223D-Printed%20Boron%20Nitride%20Catalytic%20Monoliths%20for%20Oxidative%20Dehydrogenation%20of%20Propane%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Theodore%22%2C%22lastName%22%3A%22Agbi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Wei-Shang%22%2C%22lastName%22%3A%22Lo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Khaled%22%2C%22lastName%22%3A%22Baamran%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Taekyung%22%2C%22lastName%22%3A%22Ryu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Christine%22%2C%22lastName%22%3A%22Cheung%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Fateme%22%2C%22lastName%22%3A%22Rezaei%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Boron-containing%20materials%20are%20efficient%20catalysts%20for%20the%20oxidative%20dehydrogenation%20of%20propane%20to%20propylene%2C%20proceeding%20via%20radical%20intermediates.%20The%20radical%20mechanism%20is%20initiated%20by%20the%20solid%20surface%20and%20propagated%20in%20the%20gas%20phase.%20It%20has%20been%20hypothesized%20that%20the%20propylene%20selectivity%20could%20be%20increased%20by%20enhancing%20the%20gas-phase%20contributions%20by%20favoring%20the%20formation%20of%20iso-%20over%20n-propyl%20radical%20intermediates.%20Indeed%2C%20whereas%20n-propyl%20radicals%20can%20be%20converted%20to%20both%20propylene%20and%20ethylene%2C%20iso-propyl%20radicals%20yield%20exclusively%20propylene.%20In%20this%20contribution%2C%20we%20explore%203D%20printing%20to%20structure%20the%20hexagonal%20boron%20nitride%20%28hBN%29%20heterogeneous%20catalyst%20with%20high%20void%20space.%203D-printed%20hBN%20monoliths%20were%20found%20to%20exhibit%20a%20higher%20olefin%20selectivity%20and%20a%20higher%20rpropylene%5C%2Frethylene%20ratio%20as%20compared%20to%20traditional%20pack%20beds%20of%20hBN%20pellets.%20Our%20kinetic%20studies%20indicate%20the%20increase%20of%20reaction%20order%20in%20propane%20from%201.5%20to%202.3%2C%20implying%20the%20promotion%20of%20gas-phase%20reaction.%20This%20work%20does%20not%20only%20shows%20that%203D-structured%20catalysts%20lead%20to%20higher%20propylene%20selectivity%2C%20it%20also%20confirms%20the%20hypothesized%20reaction%20mechanism%20and%20illustrates%20the%20power%20of%20molecular%20insights%20in%20selective%20oxidation%20chemistry%20to%20improve%20the%20performance.%22%2C%22date%22%3A%222023-09-01%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1007%5C%2Fs11244-023-01819-2%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11244-023-01819-2%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221572-9028%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A39%3A38Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2F11244_2023_1819_Figa_HTML-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22WMEWDE89%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Radhakrishnan%20et%20al.%22%2C%22parsedDate%22%3A%222023-08-29%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BRadhakrishnan%2C%20S.%3B%20Lejaegere%2C%20C.%3B%20Duerinckx%2C%20K.%3B%20Lo%2C%20W.-S.%3B%20Morais%2C%20A.%20F.%3B%20Dom%2C%20D.%3B%20Chandran%2C%20C.%20V.%3B%20Hermans%2C%20I.%3B%20Martens%2C%20J.%20A.%3B%20Breynaert%2C%20E.%20Hydrogen%20Bonding%20to%20Oxygen%20in%20Siloxane%20Bonds%20Drives%20Liquid%20Phase%20Adsorption%20of%20Primary%20Alcohols%20in%20High-Silica%20Zeolites.%20%26lt%3Bi%26gt%3BMater.%20Horiz.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2023%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B10%26lt%3B%5C%2Fi%26gt%3B%20%289%29%2C%203702%26%23x2013%3B3711.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FD3MH00888F%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FD3MH00888F%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Hydrogen%20bonding%20to%20oxygen%20in%20siloxane%20bonds%20drives%20liquid%20phase%20adsorption%20of%20primary%20alcohols%20in%20high-silica%20zeolites%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Sambhu%22%2C%22lastName%22%3A%22Radhakrishnan%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Charlotte%22%2C%22lastName%22%3A%22Lejaegere%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Karel%22%2C%22lastName%22%3A%22Duerinckx%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Wei-Shang%22%2C%22lastName%22%3A%22Lo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Alysson%20F.%22%2C%22lastName%22%3A%22Morais%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Dirk%22%2C%22lastName%22%3A%22Dom%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22C.%20Vinod%22%2C%22lastName%22%3A%22Chandran%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Johan%20A.%22%2C%22lastName%22%3A%22Martens%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Eric%22%2C%22lastName%22%3A%22Breynaert%22%7D%5D%2C%22abstractNote%22%3A%22Upon%20liquid%20phase%20adsorption%20of%20C1%5Cu2013C5%20primary%20alcohols%20on%20high%20silica%20MFI%20zeolites%20%28Si%5C%2FAl%20%3D%2011.5%5Cu2013140%29%2C%20the%20concentration%20of%20adsorbed%20molecules%20largely%20exceeds%20the%20concentration%20of%20traditional%20adsorption%20sites%3A%20Br%5Cu00f8nsted%20acid%20and%20defect%20sites.%20Combining%20quantitative%20in%20situ1H%20MAS%20NMR%2C%20qualitative%20multinuclear%20NMR%20and%20IR%20spectroscopy%2C%20hydrogen%20bonding%20of%20the%20alcohol%20function%20to%20oxygen%20atoms%20of%20the%20zeolite%20siloxane%20bridges%20%28Si%5Cu2013O%5Cu2013Si%29%20was%20shown%20to%20drive%20the%20additional%20adsorption.%20This%20mechanism%20co-exists%20with%20chemi-%20and%20physi-sorption%20on%20Br%5Cu00f8nsted%20acid%20and%20defect%20sites%20and%20does%20not%20exclude%20cooperative%20effects%20from%20dispersive%20interactions.%22%2C%22date%22%3A%222023-08-29%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1039%5C%2FD3MH00888F%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fpubs.rsc.org%5C%2Fen%5C%2Fcontent%5C%2Farticlelanding%5C%2F2023%5C%2Fmh%5C%2Fd3mh00888f%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%222051-6355%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A38%3A37Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2FGet-15-150x150.gif%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22RZ5G6UBX%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Zhang%20et%20al.%22%2C%22parsedDate%22%3A%222023-08-09%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BZhang%2C%20Z.%3B%20Hermans%2C%20I.%3B%20Alexandrova%2C%20A.%20N.%20Off-Stoichiometric%20Restructuring%20and%20Sliding%20Dynamics%20of%20Hexagonal%20Boron%20Nitride%20Edges%20in%20Conditions%20of%20Oxidative%20Dehydrogenation%20of%20Propane.%20%26lt%3Bi%26gt%3BJ.%20Am.%20Chem.%20Soc.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2023%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B145%26lt%3B%5C%2Fi%26gt%3B%20%2831%29%2C%2017265%26%23x2013%3B17273.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.3c04613%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.3c04613%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Off-Stoichiometric%20Restructuring%20and%20Sliding%20Dynamics%20of%20Hexagonal%20Boron%20Nitride%20Edges%20in%20Conditions%20of%20Oxidative%20Dehydrogenation%20of%20Propane%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Zisheng%22%2C%22lastName%22%3A%22Zhang%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Anastassia%20N.%22%2C%22lastName%22%3A%22Alexandrova%22%7D%5D%2C%22abstractNote%22%3A%22Boron-containing%20materials%2C%20such%20as%20hexagonal%20boron%20nitride%20%28h-BN%29%2C%20recently%20shown%20to%20be%20active%20and%20selective%20catalysts%20for%20the%20oxidative%20dehydrogenation%20of%20propane%20%28ODHP%29%2C%20have%20been%20shown%20to%20undergo%20significant%20surface%20oxyfunctionalization%20and%20restructuring.%20Although%20experimental%20ex%20situ%20studies%20have%20probed%20the%20change%20in%20chemical%20environment%20on%20the%20surface%2C%20the%20structural%20evolution%20of%20it%20under%20varying%20reaction%20conditions%20has%20not%20been%20established.%20Herein%2C%20we%20perform%20global%20optimization%20structure%20search%20with%20a%20grand%20canonical%20genetic%20algorithm%20to%20explore%20the%20chemical%20space%20of%20off-stoichiometric%20restructuring%20of%20the%20h-BN%20surface%20under%20ambient%20as%20well%20as%20ODHP-relevant%20conditions.%20A%20grand%20canonical%20ensemble%20representation%20of%20the%20surface%20is%20established%2C%20and%20the%20predicted%2011B%20solid-state%20NMR%20spectra%20are%20consistent%20with%20previous%20experimental%20reports.%20In%20addition%2C%20we%20investigated%20the%20relative%20sliding%20of%20h-BN%20sheets%20and%20how%20it%20influences%20the%20surface%20chemistry%20with%20ab%20initio%20molecular%20dynamics%20simulations.%20The%20B%5Cu2013O%20linkages%20on%20the%20edges%20are%20found%20to%20be%20significantly%20strained%20during%20the%20sliding%2C%20causing%20the%20metastable%20sliding%20configurations%20to%20have%20higher%20reactivity%20toward%20the%20activation%20of%20propane%20and%20water.%22%2C%22date%22%3A%222023-08-09%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Fjacs.3c04613%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.3c04613%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%220002-7863%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A39%3A21Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fimages_large_ja3c04613_0009-150x150.jpeg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%2265CYLYHR%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Dong%20et%20al.%22%2C%22parsedDate%22%3A%222023%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BDong%2C%20S.%3B%20Li%2C%20H.%3B%20Bloede%2C%20I.%20K.%3B%20Al%20Abdulghani%2C%20A.%20J.%3B%20Lebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Huber%2C%20G.%20W.%3B%20Hermans%2C%20I.%20Catalytic%20Conversion%20of%20Model%20Compounds%20of%20Plastic%20Pyrolysis%20Oil%20over%20ZSM-5.%20%26lt%3Bi%26gt%3BApplied%20Catalysis%20B%3A%20Environmental%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2023%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B324%26lt%3B%5C%2Fi%26gt%3B%2C%20122219.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.apcatb.2022.122219%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.apcatb.2022.122219%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Catalytic%20conversion%20of%20model%20compounds%20of%20plastic%20pyrolysis%20oil%20over%20ZSM-5%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Son%22%2C%22lastName%22%3A%22Dong%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Houqian%22%2C%22lastName%22%3A%22Li%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Iris%20K.%22%2C%22lastName%22%3A%22Bloede%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Abdullah%20J.%22%2C%22lastName%22%3A%22Al%20Abdulghani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22George%20W.%22%2C%22lastName%22%3A%22Huber%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Mechanistic%20investigation%20of%20the%20catalytic%20conversion%20of%20model%20compounds%20for%20plastic%20pyrolysis%20oil%20%281-octene%2C%20octadiene%2C%20octane%2C%20and%20toluene%29%20over%20ZSM-5%20in%20a%20fixed-bed%20reactor%20was%20studied.%201-Octene%20breaks%20down%20into%20smaller%20olefins%2C%20which%20undergo%20further%20cracking%2C%20oligomerization%2C%20cyclization%2C%20and%20hydrogen%20transfer%20to%20eventually%20produce%20benzene%2C%20toluene%2C%20xylene%20%28BTX%29%2C%20coke%2C%20and%20hydrogen.%20The%20effect%20of%20contact%20time%20on%201-octene%20conversion%20was%20further%20investigated%20and%20compared%20with%20thermodynamics%20analyses%20to%20elucidate%20the%20reaction%20network.%20Under%20the%20reaction%20conditions%20%28500%20%5Cu25e6C%2C%201%20atm%29%2C%20octadiene%20undergoes%20thermal%20coking%2C%20significantly%20contributing%20to%20reactor%20fouling.%20The%20products%20from%20octane%20cracking%20are%20similar%20to%20the%20products%20from%201-octene%20conversion%20whereas%20toluene%20undergoes%20disproportionation%2C%20dealkylation%20and%20coking.%20The%20analysis%20of%20spent%20catalyst%20showed%20long-chain%20hydrocarbons%20created%20by%20oligomerization%20reactions%20filled%20the%20pores%20and%20covered%20the%20surface%20of%20the%20catalyst.%20When%20mesoporous%20ZSM-5%20is%20used%20instead%20of%20conventional%2C%20product%20selectivity%20is%20maintained%20for%2070%20h%20in%20time-on-stream%20experiments.%22%2C%22date%22%3A%2205%5C%2F2023%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.apcatb.2022.122219%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Flinkinghub.elsevier.com%5C%2Fretrieve%5C%2Fpii%5C%2FS0926337322011602%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%2209263373%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A43%3A47Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2F1-s2.0-S0926337322011602-ga1-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22CCGPR97Q%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Li%20et%20al.%22%2C%22parsedDate%22%3A%222022-11-28%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BLi%2C%20H.%3B%20Aguirre-Villegas%2C%20H.%20A.%3B%20Allen%2C%20R.%20D.%3B%20Bai%2C%20X.%3B%20Benson%2C%20C.%20H.%3B%20Beckham%2C%20G.%20T.%3B%20Bradshaw%2C%20S.%20L.%3B%20Brown%2C%20J.%20L.%3B%20Brown%2C%20R.%20C.%3B%20Cecon%2C%20V.%20S.%3B%20Curley%2C%20J.%20B.%3B%20Curtzwiler%2C%20G.%20W.%3B%20Dong%2C%20S.%3B%20Gaddameedi%2C%20S.%3B%20Garc%26%23xED%3Ba%2C%20J.%20E.%3B%20Hermans%2C%20I.%3B%20Kim%2C%20M.%20S.%3B%20Ma%2C%20J.%3B%20Mark%2C%20L.%20O.%3B%20Mavrikakis%2C%20M.%3B%20Olafasakin%2C%20O.%20O.%3B%20Osswald%2C%20T.%20A.%3B%20Papanikolaou%2C%20K.%20G.%3B%20Radhakrishnan%2C%20H.%3B%20Castillo%2C%20M.%20A.%20S.%3B%20S%26%23xE1%3Bnchez-Rivera%2C%20K.%20L.%3B%20Tumu%2C%20K.%20N.%3B%20Lehn%2C%20R.%20C.%20V.%3B%20Vorst%2C%20K.%20L.%3B%20Wright%2C%20M.%20M.%3B%20Wu%2C%20J.%3B%20Zavala%2C%20V.%20M.%3B%20Zhou%2C%20P.%3B%20Huber%2C%20G.%20W.%20Expanding%20Plastics%20Recycling%20Technologies%3A%20Chemical%20Aspects%2C%20Technology%20Status%20and%20Challenges.%20%26lt%3Bi%26gt%3BGreen%20Chem.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2022%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B24%26lt%3B%5C%2Fi%26gt%3B%20%2823%29%2C%208899%26%23x2013%3B9002.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FD2GC02588D%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FD2GC02588D%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Expanding%20plastics%20recycling%20technologies%3A%20chemical%20aspects%2C%20technology%20status%20and%20challenges%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Houqian%22%2C%22lastName%22%3A%22Li%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Horacio%20A.%22%2C%22lastName%22%3A%22Aguirre-Villegas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Robert%20D.%22%2C%22lastName%22%3A%22Allen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Xianglan%22%2C%22lastName%22%3A%22Bai%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Craig%20H.%22%2C%22lastName%22%3A%22Benson%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Gregg%20T.%22%2C%22lastName%22%3A%22Beckham%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Sabrina%20L.%22%2C%22lastName%22%3A%22Bradshaw%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jessica%20L.%22%2C%22lastName%22%3A%22Brown%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Robert%20C.%22%2C%22lastName%22%3A%22Brown%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Victor%20S.%22%2C%22lastName%22%3A%22Cecon%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Julia%20B.%22%2C%22lastName%22%3A%22Curley%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Greg%20W.%22%2C%22lastName%22%3A%22Curtzwiler%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Son%22%2C%22lastName%22%3A%22Dong%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Soumika%22%2C%22lastName%22%3A%22Gaddameedi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22John%20E.%22%2C%22lastName%22%3A%22Garc%5Cu00eda%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Min%20Soo%22%2C%22lastName%22%3A%22Kim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jiaze%22%2C%22lastName%22%3A%22Ma%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Lesli%20O.%22%2C%22lastName%22%3A%22Mark%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Manos%22%2C%22lastName%22%3A%22Mavrikakis%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Olumide%20O.%22%2C%22lastName%22%3A%22Olafasakin%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Tim%20A.%22%2C%22lastName%22%3A%22Osswald%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Konstantinos%20G.%22%2C%22lastName%22%3A%22Papanikolaou%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Harish%22%2C%22lastName%22%3A%22Radhakrishnan%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Marco%20Antonio%20Sanchez%22%2C%22lastName%22%3A%22Castillo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Kevin%20L.%22%2C%22lastName%22%3A%22S%5Cu00e1nchez-Rivera%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Khairun%20N.%22%2C%22lastName%22%3A%22Tumu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Reid%20C.%20Van%22%2C%22lastName%22%3A%22Lehn%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Keith%20L.%22%2C%22lastName%22%3A%22Vorst%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Mark%20M.%22%2C%22lastName%22%3A%22Wright%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jiayang%22%2C%22lastName%22%3A%22Wu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Victor%20M.%22%2C%22lastName%22%3A%22Zavala%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Panzheng%22%2C%22lastName%22%3A%22Zhou%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22George%20W.%22%2C%22lastName%22%3A%22Huber%22%7D%5D%2C%22abstractNote%22%3A%22Less%20than%2010%25%20of%20the%20plastics%20generated%20globally%20are%20recycled%2C%20while%20the%20rest%20are%20incinerated%2C%20accumulated%20in%20landfills%2C%20or%20leak%20into%20the%20environment.%20New%20technologies%20are%20emerging%20to%20chemically%20recycle%20waste%20plastics%20that%20are%20receiving%20tremendous%20interest%20from%20academia%20and%20industry.%20Chemists%20and%20chemical%20engineers%20need%20to%20understand%20the%20fundamentals%20of%20these%20technologies%20to%20design%20improved%20systems%20for%20chemical%20recycling%20and%20upcycling%20of%20waste%20plastics.%20In%20this%20paper%2C%20we%20review%20the%20entire%20life%20cycle%20of%20plastics%20and%20options%20for%20the%20management%20of%20plastic%20waste%20to%20address%20barriers%20to%20industrial%20chemical%20recycling%20and%20further%20provide%20perceptions%20on%20possible%20opportunities%20with%20such%20materials.%20Knowledge%20and%20insights%20to%20enhance%20plastic%20recycling%20beyond%20its%20current%20scale%20are%20provided.%20Outstanding%20research%20problems%20and%20where%20researchers%20in%20the%20field%20should%20focus%20their%20efforts%20in%20the%20future%20are%20also%20discussed.%22%2C%22date%22%3A%222022-11-28%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1039%5C%2FD2GC02588D%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fpubs.rsc.org%5C%2Fen%5C%2Fcontent%5C%2Farticlelanding%5C%2F2022%5C%2Fgc%5C%2Fd2gc02588d%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221463-9270%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A40%3A21Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2FGet-1-3-150x150.gif%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22TI8B24S3%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Dorn%20et%20al.%22%2C%22parsedDate%22%3A%222022-10-19%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BDorn%2C%20R.%20W.%3B%20Mark%2C%20L.%20O.%3B%20Hung%2C%20I.%3B%20Cendejas%2C%20M.%20C.%3B%20Xu%2C%20Y.%3B%20Gor%26%23x2019%3Bkov%2C%20P.%20L.%3B%20Mao%2C%20W.%3B%20Ibrahim%2C%20F.%3B%20Gan%2C%20Z.%3B%20Hermans%2C%20I.%3B%20Rossini%2C%20A.%20J.%20An%20Atomistic%20Picture%20of%20Boron%20Oxide%20Catalysts%20for%20Oxidative%20Dehydrogenation%20Revealed%20by%20Ultrahigh%20Field%2011B%26%23x2013%3B17O%20Solid-State%20NMR%20Spectroscopy.%20%26lt%3Bi%26gt%3BJ.%20Am.%20Chem.%20Soc.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2022%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B144%26lt%3B%5C%2Fi%26gt%3B%20%2841%29%2C%2018766%26%23x2013%3B18771.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.2c08237%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.2c08237%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22An%20Atomistic%20Picture%20of%20Boron%20Oxide%20Catalysts%20for%20Oxidative%20Dehydrogenation%20Revealed%20by%20Ultrahigh%20Field%2011B%5Cu201317O%20Solid-State%20NMR%20Spectroscopy%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Rick%20W.%22%2C%22lastName%22%3A%22Dorn%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Lesli%20O.%22%2C%22lastName%22%3A%22Mark%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ivan%22%2C%22lastName%22%3A%22Hung%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Melissa%20C.%22%2C%22lastName%22%3A%22Cendejas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Yijue%22%2C%22lastName%22%3A%22Xu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Peter%20L.%22%2C%22lastName%22%3A%22Gor%5Cu2019kov%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Wenping%22%2C%22lastName%22%3A%22Mao%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Faysal%22%2C%22lastName%22%3A%22Ibrahim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Zhehong%22%2C%22lastName%22%3A%22Gan%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Aaron%20J.%22%2C%22lastName%22%3A%22Rossini%22%7D%5D%2C%22abstractNote%22%3A%22Boron%20oxide%5C%2Fhydroxide%20supported%20on%20oxidized%20activated%20carbon%20%28B%5C%2FOAC%29%20was%20shown%20to%20be%20an%20inexpensive%20catalyst%20for%20the%20oxidative%20dehydrogenation%20%28ODH%29%20of%20propane%20that%20offers%20activity%20and%20selectivity%20comparable%20to%20boron%20nitride.%20Here%2C%20we%20obtain%20an%20atomistic%20picture%20of%20the%20boron%20oxide%5C%2Fhydroxide%20layer%20in%20B%5C%2FOAC%20by%20using%2035.2%20T%2011B%20and%2017O%20solid-state%20NMR%20experiments.%20NMR%20spectra%20measured%20at%2035.2%20T%20resolve%20the%20boron%20and%20oxygen%20sites%20due%20to%20narrowing%20of%20the%20central-transition%20powder%20patterns.%20A%2035.2%20T%202D%2011B%7B17O%7D%20dipolar%20heteronuclear%20correlation%20NMR%20spectrum%20revealed%20the%20structural%20connectivity%20between%20boron%20and%20oxygen%20atoms.%20The%20approach%20outlined%20here%20should%20be%20generally%20applicable%20to%20determine%20atomistic%20structures%20of%20heterogeneous%20catalysts%20containing%20quadrupolar%20nuclei.%22%2C%22date%22%3A%222022-10-19%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Fjacs.2c08237%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.2c08237%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%220002-7863%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A40%3A38Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fimages_medium_ja2c08237_0006-150x150.gif%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22DAG2UZ27%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Peeters%20et%20al.%22%2C%22parsedDate%22%3A%222022-08-05%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BPeeters%2C%20E.%3B%20Calderon-Ardila%2C%20S.%3B%20Hermans%2C%20I.%3B%20Dusselier%2C%20M.%3B%20Sels%2C%20B.%20F.%20Toward%20Industrially%20Relevant%20Sn-BETA%20Zeolites%3A%20Synthesis%2C%20Activity%2C%20Stability%2C%20and%20Regeneration.%20%26lt%3Bi%26gt%3BACS%20Catal.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2022%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B12%26lt%3B%5C%2Fi%26gt%3B%20%2815%29%2C%209559%26%23x2013%3B9569.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.2c02527%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.2c02527%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Toward%20Industrially%20Relevant%20Sn-BETA%20Zeolites%3A%20Synthesis%2C%20Activity%2C%20Stability%2C%20and%20Regeneration%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Elise%22%2C%22lastName%22%3A%22Peeters%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Sergio%22%2C%22lastName%22%3A%22Calderon-Ardila%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Michiel%22%2C%22lastName%22%3A%22Dusselier%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Bert%20F.%22%2C%22lastName%22%3A%22Sels%22%7D%5D%2C%22abstractNote%22%3A%22Lewis%20acidic%20Sn%5Cu03b2%20zeolites%20have%20emerged%20as%20highly%20interesting%20catalysts%20for%20a%20variety%20of%20biomass-related%20reactions.%20During%20the%20last%20decades%2C%20a%20vast%20body%20of%20research%20has%20focused%20on%20unravelling%20the%20identity%20of%20the%20%28most%29%20active%20Sn%20sites.%20Recent%20research%20has%20shifted%20its%20focus%20from%20fine-tuning%20one%20single%20type%20of%20active%20Sn-site%20toward%20optimizing%20the%20overall%20catalytic%20activity%20and%20stability%20of%20the%20Sn%5Cu03b2%20zeolite%2C%20which%20is%20more%20suitable%20from%20an%20industrial%20point%20of%20view.%20After%20delving%20into%20a%20discussion%20of%20the%20Sn%20active%20sites%2C%20this%20Perspective%20highlights%20the%20recent%20developments%20that%20are%20essential%20for%20industrial%20implementation%20of%20Sn%5Cu03b2%20zeolites%2C%20with%20an%20emphasis%20on%20the%20most%20recent%20insights%20and%20findings%20for%20improving%20the%20catalyst%5Cu2019s%20productivity%20and%20stability.%22%2C%22date%22%3A%222022-08-05%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facscatal.2c02527%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.2c02527%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%22%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A41%3A39Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fimages_medium_cs2c02527_0008-150x150.gif%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22KF28ZQB8%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22G%5Cu00f6ltl%20et%20al.%22%2C%22parsedDate%22%3A%222022-05-10%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BG%26%23xF6%3Bltl%2C%20F.%3B%20Bhandari%2C%20S.%3B%20Lebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Gold%2C%20J.%20I.%3B%20Zones%2C%20S.%20I.%3B%20Hermans%2C%20I.%3B%20Dumesic%2C%20J.%20A.%3B%20Mavrikakis%2C%20M.%20Identifying%20Hydroxylated%20Copper%20Dimers%20in%20SSZ-13%20via%20UV-Vis-NIR%20Spectroscopy.%20%26lt%3Bi%26gt%3BCatal.%20Sci.%20Technol.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2022%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B12%26lt%3B%5C%2Fi%26gt%3B%20%289%29%2C%202744%26%23x2013%3B2748.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FD2CY00353H%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FD2CY00353H%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Identifying%20hydroxylated%20copper%20dimers%20in%20SSZ-13%20via%20UV-vis-NIR%20spectroscopy%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Florian%22%2C%22lastName%22%3A%22G%5Cu00f6ltl%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Saurabh%22%2C%22lastName%22%3A%22Bhandari%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jake%20I.%22%2C%22lastName%22%3A%22Gold%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Stacey%20I.%22%2C%22lastName%22%3A%22Zones%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22James%20A.%22%2C%22lastName%22%3A%22Dumesic%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Manos%22%2C%22lastName%22%3A%22Mavrikakis%22%7D%5D%2C%22abstractNote%22%3A%22Cu-Exchanged%20zeolites%20are%20promising%20materials%20for%20the%20selective%20conversion%20of%20methane%20to%20methanol.%20Their%20activity%20is%20attributed%20to%20the%20presence%20of%20small%20Cu-oxo%20and%20Cu-hydroxy%20clusters%2C%20but%20the%20nature%20of%20active%20centers%20in%20various%20zeolite%20structures%20is%20still%20under%20debate.%20In%20this%20contribution%2C%20we%20combine%20time%20dependent%20density%20functional%20theory%20with%20spin%5Cu2013orbit%20coupling%20to%20predict%20the%20optical%20spectra%20of%20various%20Cu%20monomers%20and%20dimers%20in%20SSZ-13.%20We%20furthermore%20compare%20theoretical%20results%20to%20experimental%20measurements%20and%20find%20that%20the%20presence%20of%20Cu-hydroxy%20dimers%20and%20Cu%20monomers%20could%20potentially%20explain%20the%20experimentally%20observed%20UV-vis-NIR%20spectra.%22%2C%22date%22%3A%222022-05-10%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1039%5C%2FD2CY00353H%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fpubs.rsc.org%5C%2Fen%5C%2Fcontent%5C%2Farticlelanding%5C%2F2022%5C%2Fcy%5C%2Fd2cy00353h%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%222044-4761%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A40%3A07Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2FGet-2-1-150x150.gif%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22QXFV2LTR%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Jansen%20et%20al.%22%2C%22parsedDate%22%3A%222022-02-21%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BJansen%2C%20J.%20H.%3B%20Powell%2C%20A.%20B.%3B%20Specht%2C%20S.%20E.%3B%20Gerislioglu%2C%20S.%3B%20Hermans%2C%20I.%20Understanding%20the%20Structure%20and%20Reactivity%20of%20Mixed%20Titanium%28IV%29%20Alkoxide%20and%20Tin%28II%29%5C%2F%28IV%29%20Carboxylates%20as%20Esterification%20Catalysts.%20%26lt%3Bi%26gt%3BACS%20Sustainable%20Chem.%20Eng.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2022%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B10%26lt%3B%5C%2Fi%26gt%3B%20%287%29%2C%202484%26%23x2013%3B2493.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facssuschemeng.1c07633%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facssuschemeng.1c07633%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Understanding%20the%20Structure%20and%20Reactivity%20of%20Mixed%20Titanium%28IV%29%20Alkoxide%20and%20Tin%28II%29%5C%2F%28IV%29%20Carboxylates%20as%20Esterification%20Catalysts%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jacob%20H.%22%2C%22lastName%22%3A%22Jansen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Adam%20B.%22%2C%22lastName%22%3A%22Powell%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Sarah%20E.%22%2C%22lastName%22%3A%22Specht%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Selim%22%2C%22lastName%22%3A%22Gerislioglu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22A%20set%20of%20new%20compounds%20are%20formed%20upon%20mixing%20of%20titanium%28IV%29%20alkoxides%20with%20tin%28II%29%20dicarboxylates%20or%20tin%28IV%29%20dialkyl%20dicarboxylates.%20These%20mixed%20Ti%5C%2FSn%20catalysts%20outperform%20titanium%20alkoxides%20or%20tin%20complexes%20alone%20as%20polyesterification%20catalysts.%20However%2C%20the%20tin%20complexes%20employed%20are%20toxic%2C%20and%20efforts%20are%20underway%20to%20remove%20them%20from%20environmental%20circulation.%20This%20study%20elucidates%20the%20structures%20generated%20of%20mixed%20Ti%5C%2FSn%20complexes%20and%20how%20they%20lead%20to%20improved%20reactivity.%20A%20suite%20of%20characterization%20techniques%20was%20utilized%20in%20structural%20elucidation%20including%201H%2C%2013C%7B1H%7D%2C%20and%20119Sn%20NMR%2C%20as%20well%20as%2013C%5Cu20131H%20HSQC%2C%201H%5Cu20131H%20COSY%2C%20119Sn%5Cu20131H%20HMQC%20%28heteronuclear%20multiple%20quantum%20coherence%29%2C%20DOSY%20%28diffusion-ordered%20spectroscopy%29%20NMR%2C%20and%20ASAP-MS%20%28atmospheric%20solids%20analysis%20probe%5Cu2013mass%20spectrometry%29.%20These%20characterization%20techniques%20led%20to%20the%20identification%20of%20Sn%5Cu2013Ti%20heterobimetallic%20dimers%2C%20regardless%20of%20the%20tin%20source%20%28viz.%2C%20Sn%28II%29%20or%20Sn%28IV%29%29.%20The%20greater%20stability%20of%20the%20catalysts%20to%20agglomeration%20was%20identified%20ex%20situ%20by%20UV%5Cu2013vis%20spectroscopy%20by%20observing%20colloid%20formation.%20Probe%20reactions%20of%20Fischer%20esterification%20and%20transesterification%20were%20used%20to%20characterize%20catalyst%20robustness%20under%20reaction%20conditions%20and%20catalyst%20activity%20relative%20to%20pure%20Ti%20or%20Sn%20complexes.%20This%20set%20of%20techniques%20allows%20for%20characterization%20of%20nontrivial%20mixed%20esterification%20catalysts%20and%20will%20be%20able%20to%20be%20applied%20to%20nontoxic%20mixtures%20in%20the%20future%20as%20a%20step%20toward%20improving%20sustainable%20catalysis.%22%2C%22date%22%3A%222022-02-21%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facssuschemeng.1c07633%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facssuschemeng.1c07633%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%22%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A41%3A34Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fimages_medium_sc1c07633_0013-150x150.gif%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22YKTZD929%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Cuello-Penaloza%20et%20al.%22%2C%22parsedDate%22%3A%222022%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BCuello-Penaloza%2C%20P.%20A.%3B%20Dastidar%2C%20R.%20G.%3B%20Wang%2C%20S.-C.%3B%20Du%2C%20Y.%3B%20Lanci%2C%20M.%20P.%3B%20Wooler%2C%20B.%3B%20Kliewer%2C%20C.%20E.%3B%20Hermans%2C%20I.%3B%20Dumesic%2C%20J.%20A.%3B%20Huber%2C%20G.%20W.%20Ethanol%20to%20Distillate-Range%20Molecules%20Using%20Cu%5C%2FMgxAlOy%20Catalysts%20with%20Low%20Cu%20Loadings.%20%26lt%3Bi%26gt%3BApplied%20Catalysis%20B%3A%20Environmental%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2022%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B304%26lt%3B%5C%2Fi%26gt%3B%2C%20120984.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.apcatb.2021.120984%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.apcatb.2021.120984%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Ethanol%20to%20distillate-range%20molecules%20using%20Cu%5C%2FMgxAlOy%20catalysts%20with%20low%20Cu%20loadings%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Paolo%20A.%22%2C%22lastName%22%3A%22Cuello-Penaloza%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Raka%20G.%22%2C%22lastName%22%3A%22Dastidar%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Shao-Chun%22%2C%22lastName%22%3A%22Wang%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Yi%22%2C%22lastName%22%3A%22Du%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Michael%20P.%22%2C%22lastName%22%3A%22Lanci%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Bradley%22%2C%22lastName%22%3A%22Wooler%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Christine%20E.%22%2C%22lastName%22%3A%22Kliewer%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22James%20A.%22%2C%22lastName%22%3A%22Dumesic%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22George%20W.%22%2C%22lastName%22%3A%22Huber%22%7D%5D%2C%22abstractNote%22%3A%22A%20series%20of%20calcined%20MgAl%20mixed%20metal%20oxide%20catalysts%20with%20low%20Cu%20loadings%20%280.1%5Cu20131.5%20wt%25%29%20were%20tested%20for%20ethanol%20oligomerization%20to%20distillate-range%20molecules.%20The%20low%20Cu%20loading%20catalysts%20%280.1%5Cu20130.6%20wt%25%29%20had%20high%20selectivity%20to%20linear%20chain%20C4%2B%20alcohols%20%2849%5Cu201363%25%20selectivity%29%20and%20C6%2B%20esters%20%2845%5Cu201366%25%20of%20total%20esters%29.%20More%20specifically%2C%20the%20diesel%20fuel%20precursor%20selectivities%20were%20over%2075%25%20for%20low%20Cu%20loading%20catalysts%20%280.1%5Cu20130.6%20wt%25%29%2C%20with%20a%20decrease%20to%2049%25%20for%20a%20higher%20Cu%20loading%20catalyst%20%28%26gt%3B1.2%20wt%25%20Cu%29%20due%20to%20increased%20ethyl%20acetate%20and%20acetone%20formation.%20Alcohol%20and%20ester%20product%20selectivities%20follow%20a%20Schultz-Flory%20distribution.%20Alcohol%20selectivity%20was%20found%20to%20vary%20inversely%20with%20BET%20surface%20areas%20of%20the%20catalysts%2C%20whereas%20ester%20selectivity%20was%20found%20to%20increase%20with%20higher%20base%20site%20counts.%20However%2C%20Cu%20wt%25%20loading%20was%20found%20to%20have%20a%20stronger%20impact%20in%20overall%20catalyst%20activity.%20The%20catalysts%20deactivated%20proportionally%20to%20the%20number%20of%20turnovers%20mainly%20due%20to%20coking%2C%20but%20could%20be%20regenerated%20by%20calcination.%22%2C%22date%22%3A%2205%5C%2F2022%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.apcatb.2021.120984%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Flinkinghub.elsevier.com%5C%2Fretrieve%5C%2Fpii%5C%2FS0926337321011097%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%2209263373%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A43%3A08Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2F1-s2.0-S0926337321011097-ga1_lrg-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22S43UB59H%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Wang%20et%20al.%22%2C%22parsedDate%22%3A%222022%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BWang%2C%20S.-C.%3B%20Abdulghani%2C%20A.%20A.%3B%20Lebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Lo%2C%20W.-S.%3B%20Zhu%2C%20H.%3B%20Moini%2C%20A.%3B%20Petrovic%2C%20I.%3B%20Prasad%2C%20S.%3B%20Hermans%2C%20I.%20Quantification%20of%20Exchanged%20Copper%20Species%20in%20Cu-Chabazite%20Zeolite%20Using%20Cryogenic%20Probe%20Infrared%20Spectroscopy.%20%26lt%3Bi%26gt%3BChemCatChem%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2022%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B14%26lt%3B%5C%2Fi%26gt%3B%20%2823%29%2C%20e202200725.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcctc.202200725%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcctc.202200725%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Quantification%20of%20Exchanged%20Copper%20Species%20in%20Cu-Chabazite%20Zeolite%20using%20Cryogenic%20Probe%20Infrared%20Spectroscopy%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Shao-Chun%22%2C%22lastName%22%3A%22Wang%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Abdullah%20Al%22%2C%22lastName%22%3A%22Abdulghani%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Wei-Shang%22%2C%22lastName%22%3A%22Lo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Haiyang%22%2C%22lastName%22%3A%22Zhu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ahmad%22%2C%22lastName%22%3A%22Moini%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ivan%22%2C%22lastName%22%3A%22Petrovic%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Subramanian%22%2C%22lastName%22%3A%22Prasad%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22The%20development%20of%20a%20low%20temperature%20%28%5Cu2212160%20%5Cu00b0C%29%20NO%20adsorption%20technique%20is%20disclosed%20that%20avoids%20the%20chemical%20conversion%20of%20the%20probe%20molecule%20at%20room%20temperature.%20The%20observed%20IR%20peaks%20for%20Cu%2B%28NO%292%20and%20Cu2%2B%28NO%29%20species%20can%20be%20used%20to%20quantify%20the%20amount%20of%20exchanged%20copper%20species%20in%20a%20broad%20range%20of%20samples%2C%20including%20a%20wash-coated%20honeycomb.%20Calibration%20curves%20for%20Cu%2B%28NO%292%20and%20Cu2%2B%28NO%29%20are%20determined%20for%20copper%20loadings%20up%20to%203.99%20wt%25%20with%20Silica-to-Alumina%20Ratio%20%28SAR%29%20of%2016%5Cu201322%2C%20and%20quantitative%20agreement%20with%20the%20complementary%20hydrogen%20Temperature%20Programmed%20Reduction%20%28H2-TPR%29%20results%20is%20established.%20This%20methodology%20allows%20to%20identify%20different%20Cu%20species%20in%20Cu-CHA%2C%20such%20as%20Z2Cu%28II%29%2C%20Z1Cu%28II%29OH%20and%20Cu%20dimers%2C%20based%20on%20their%20distinct%20IR%20signatures.%20In%20addition%2C%20the%20perturbed%20T%5Cu2212O%5Cu2212T%20framework%20vibration%20%5Cu2013%20characterized%20at%20400%20%5Cu00b0C%20%5Cu2013%20can%20also%20be%20used%20as%20a%20complimentary%20method%20to%20quantify%20Z2Cu%28II%29%20species.%22%2C%22date%22%3A%222022%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1002%5C%2Fcctc.202200725%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fonlinelibrary.wiley.com%5C%2Fdoi%5C%2Fabs%5C%2F10.1002%5C%2Fcctc.202200725%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221867-3899%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A40%3A31Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fcctc202200725-toc-0001-m-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22YHELNKBF%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Cuello-Penaloza%20et%20al.%22%2C%22parsedDate%22%3A%222021-12-06%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BCuello-Penaloza%2C%20P.%3B%20Krishna%2C%20S.%20H.%3B%20De%20bruyn%2C%20M.%3B%20Weckhuysen%2C%20B.%20M.%3B%20Lebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Hermans%2C%20I.%3B%20Dumesic%2C%20J.%20A.%3B%20Huber%2C%20G.%20W.%20Production%20of%20Hexane-1%2C2%2C5%2C6-Tetrol%20from%20Biorenewable%20Levoglucosanol%20over%20Pt-WOx%5C%2FTiO2.%20%26lt%3Bi%26gt%3BACS%20Sustainable%20Chem.%20Eng.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2021%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B9%26lt%3B%5C%2Fi%26gt%3B%20%2848%29%2C%2016123%26%23x2013%3B16132.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facssuschemeng.1c04759%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facssuschemeng.1c04759%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Production%20of%20Hexane-1%2C2%2C5%2C6-tetrol%20from%20Biorenewable%20Levoglucosanol%20over%20Pt-WOx%5C%2FTiO2%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Paolo%22%2C%22lastName%22%3A%22Cuello-Penaloza%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Siddarth%20H.%22%2C%22lastName%22%3A%22Krishna%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Mario%22%2C%22lastName%22%3A%22De%20bruyn%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Bert%20M.%22%2C%22lastName%22%3A%22Weckhuysen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22James%20A.%22%2C%22lastName%22%3A%22Dumesic%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22George%20W.%22%2C%22lastName%22%3A%22Huber%22%7D%5D%2C%22abstractNote%22%3A%22We%20have%20investigated%20the%20synthesis%20of%20hexane-1%2C2%2C5%2C6-tetrol%20%28hereafter%20%5Cu201ctetrol%5Cu201d%29%20from%20aqueous%20solutions%20of%20biomass-derived%20levoglucosanol%20%28hereafter%20%5Cu201cLgol%5Cu201d%29%20using%20a%20%2810%20wt%20%25%29Pt-%2810%20wt%20%25%29WOx%5C%2FTiO2%20catalyst%20in%20both%20batch%20and%20continuous%20flow%20reactors.%20The%20tetrol%20selectivity%20was%20over%2090%25%20with%20Lgol%20feed%20concentrations%20of%2010%5Cu201330%20wt%20%25.%20Most%20of%20the%20Lgol%20feed%20stereochemistry%20was%20preserved%20%28notably%2091%25%29%2C%20with%20threo-Lgol%20%28hereafter%20%5Cu201ct-Lgol%5Cu201d%29%20and%20erythro-Lgol%20%28hereafter%20%5Cu201ce-Lgol%5Cu201d%29%20converting%20to%20%28S%2CS%29-tetrol%20and%20%28S%2CR%29-tetrol%2C%20respectively.%20The%20rate%20of%20Lgol%20conversion%20was%20found%20to%20be%20first-order%20in%20the%20Lgol%20concentration%2C%20suggesting%20that%20the%20catalyst%20surface%20is%20not%20saturated%20with%20Lgol.%20The%20measured%20reaction%20order%20for%20H2%20was%20zero%2C%20which%20is%20consistent%20with%20either%20a%20mechanism%20involving%20acid-catalyzed%20irreversible%20C%5Cu2013O%20bond%20cleavage%20of%20Lgol%20followed%20by%20metal-catalyzed%20hydrogenation%20of%20reactive%20intermediates%20or%20one%20where%20all%20of%20the%20metal%20sites%20are%20saturated%20with%20H2.%20When%20the%20reaction%20was%20run%20in%20a%20continuous%20flow%20reactor%2C%20the%20catalyst%20exhibited%20deactivation%20with%20increasing%20time-on-stream%20but%20was%20found%20partially%20regenerable%20with%20a%20consecutive%20calcination%20and%20reduction%20treatment.%20Deactivation%20was%20concluded%20to%20be%20caused%20mainly%20by%20carbon%20deposition%2C%20with%20some%20W-leaching%20from%20the%20catalyst%20in%20the%20initial%20stages%20of%20reaction.%20The%20here%20demonstrated%20understanding%20of%20reaction%20kinetics%20and%20catalyst%20stability%20could%20facilitate%20the%20development%20of%20improved%20processes%20to%20produce%20hexane-1%2C2%2C5%2C6-tetrol%20from%20biomass.%22%2C%22date%22%3A%222021-12-06%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facssuschemeng.1c04759%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facssuschemeng.1c04759%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%22%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A42%3A40Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fimages_medium_sc1c04759_0011-150x150.gif%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22LQV7S2EZ%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Cendejas%20et%20al.%22%2C%22parsedDate%22%3A%222021-06-17%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BCendejas%2C%20M.%20C.%3B%20Dorn%2C%20R.%20W.%3B%20McDermott%2C%20W.%20P.%3B%20Lebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Mark%2C%20L.%20O.%3B%20Rossini%2C%20A.%20J.%3B%20Hermans%2C%20I.%20Controlled%20Grafting%20Synthesis%20of%20Silica-Supported%20Boron%20for%20Oxidative%20Dehydrogenation%20Catalysis.%20%26lt%3Bi%26gt%3BJ.%20Phys.%20Chem.%20C%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2021%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B125%26lt%3B%5C%2Fi%26gt%3B%20%2823%29%2C%2012636%26%23x2013%3B12649.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facs.jpcc.1c01899%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facs.jpcc.1c01899%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Controlled%20Grafting%20Synthesis%20of%20Silica-Supported%20Boron%20for%20Oxidative%20Dehydrogenation%20Catalysis%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Melissa%20C.%22%2C%22lastName%22%3A%22Cendejas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Rick%20W.%22%2C%22lastName%22%3A%22Dorn%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22William%20P.%22%2C%22lastName%22%3A%22McDermott%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Lesli%20O.%22%2C%22lastName%22%3A%22Mark%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Aaron%20J.%22%2C%22lastName%22%3A%22Rossini%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22We%20present%20the%20controlled%20grafting%20synthesis%20of%20pinacolborane%20on%20amorphous%20silica.%2011B%20solid-state%20NMR%20and%20IR%20spectroscopies%20reveal%20that%20the%20precursor%20molecule%20anchors%20monopodally%20to%20the%20surface%20and%20can%20form%20hydrogen-bonding%20interactions%20with%20neighboring%20unreacted%20silanol%20groups.%20The%20extent%20of%20hydrogen%20bonding%20can%20be%20controlled%20by%20the%20silica%20pretreatment%20dehydration%20temperature.%20Thermal%20treatment%20of%20the%20grafted%20boron%20materials%20under%20vacuum%20generates%20clusters%20of%20oxidized%5C%2Fhydrolyzed%20boron%20regardless%20of%20boron%20weight%20loading%2C%20illustrating%20that%20boron%20is%20highly%20mobile%20on%20the%20silica%20surface%20at%20elevated%20temperatures.%20The%20materials%20exhibit%20propane%20oxidative%20dehydrogenation%20activity%20expected%20for%20silica-supported%20boron%20catalysts.%20Interestingly%2C%20the%20kinetic%20behavior%20of%20these%20supported%20catalysts%20deviates%20from%20that%20of%20previously%20reported%20bulk%20boron%20materials%2C%20prompting%20further%20studies%20into%20the%20reaction%20kinetics%20over%20these%20materials.%20The%20synthetic%20and%20catalytic%20insights%20gained%20here%20can%20inform%20future%20studies%20of%20improved%20synthesis%20routes%20and%20reaction%20kinetics.%22%2C%22date%22%3A%222021-06-17%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facs.jpcc.1c01899%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facs.jpcc.1c01899%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221932-7447%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A42%3A34Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fimages_medium_jp1c01899_0011-150x150.gif%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22KDZURPE7%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Dong%20et%20al.%22%2C%22parsedDate%22%3A%222021-05-05%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BDong%2C%20S.%3B%20Altvater%2C%20N.%20R.%3B%20Mark%2C%20L.%20O.%3B%20Hermans%2C%20I.%20Assessment%20and%20Comparison%20of%20Ordered%20%26amp%3B%20Non-Ordered%20Supported%20Metal%20Oxide%20Catalysts%20for%20Upgrading%20Propane%20to%20Propylene.%20%26lt%3Bi%26gt%3BApplied%20Catalysis%20A%3A%20General%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2021%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B617%26lt%3B%5C%2Fi%26gt%3B%2C%20118121.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.apcata.2021.118121%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.apcata.2021.118121%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Assessment%20and%20comparison%20of%20ordered%20%26%20non-ordered%20supported%20metal%20oxide%20catalysts%20for%20upgrading%20propane%20to%20propylene%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Son%22%2C%22lastName%22%3A%22Dong%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Natalie%20R.%22%2C%22lastName%22%3A%22Altvater%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Lesli%20O.%22%2C%22lastName%22%3A%22Mark%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Propylene%20is%20an%20important%20chemical%20feedstock%20that%20is%20largely%20produced%20via%20cracking%20of%20oil-derived%20naphtha.%20Direct%20conversion%20of%20propane%20into%20propylene%20may%20be%20a%20more%20attractive%20alternative.%20Specifically%2C%20propane%20dehydrogenation%20%28DH%29%20and%20oxidative%20dehydrogenation%20%28ODH%29%20are%20promising%20for%20this%20transformation%2C%20albeit%20only%20DH%20has%20been%20industrially%20implemented.%20However%2C%20even%20the%20best%20DH%20catalysts%20%28Pt-based%29%20still%20suffer%20from%20deactivation.%20VOx-%20and%20BOx-based%20ODH%20catalysts%20result%20in%20significant%20over-oxidation%20and%20lack%20a%20mechanistic%20understanding.%20A%20common%20challenge%20in%20developing%20these%20catalysts%20is%20the%20broad%20distribution%20of%20surface%20species%20caused%20by%20the%20use%20of%20non-ordered%20catalyst%20supports.%20This%20hampers%20clear%20structure-performance%20correlations.%20Recent%20progress%20in%20the%20preparation%20of%20well-defined%20active%20sites%20on%20ordered%20supports%20has%20brought%20about%20improved%20catalysts%2C%20as%20well%20as%20fundamental%20insight%20into%20the%20working%20mechanism.%20This%20review%20will%20highlight%20recent%20advancements%20in%20the%20development%20of%20these%20catalysts%20and%20provide%20direction%20on%20the%20use%20of%20ordered%20supports%20for%20propane%20upgrading.%22%2C%22date%22%3A%222021-05-05%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.apcata.2021.118121%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fwww.sciencedirect.com%5C%2Fscience%5C%2Farticle%5C%2Fpii%5C%2FS0926860X21001356%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%220926-860X%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A43%3A14Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2F1-s2.0-S0926860X21001356-ga1_lrg-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22LDNEXCNX%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22S%5Cu00e1nchez-Rivera%20et%20al.%22%2C%22parsedDate%22%3A%222021%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BS%26%23xE1%3Bnchez-Rivera%2C%20K.%20L.%3B%20Zhou%2C%20P.%3B%20Kim%2C%20M.%20S.%3B%20Gonz%26%23xE1%3Blez%20Ch%26%23xE1%3Bvez%2C%20L.%20D.%3B%20Grey%2C%20S.%3B%20Nelson%2C%20K.%3B%20Wang%2C%20S.-C.%3B%20Hermans%2C%20I.%3B%20Zavala%2C%20V.%20M.%3B%20Van%20Lehn%2C%20R.%20C.%3B%20Huber%2C%20G.%20W.%20Reducing%20Antisolvent%20Use%20in%20the%20STRAP%20Process%20by%20Enabling%20a%20Temperature-Controlled%20Polymer%20Dissolution%20and%20Precipitation%20for%20the%20Recycling%20of%20Multilayer%20Plastic%20Films.%20%26lt%3Bi%26gt%3BChemSusChem%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2021%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B14%26lt%3B%5C%2Fi%26gt%3B%20%2819%29%2C%204317%26%23x2013%3B4329.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcssc.202101128%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcssc.202101128%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Reducing%20Antisolvent%20Use%20in%20the%20STRAP%20Process%20by%20Enabling%20a%20Temperature-Controlled%20Polymer%20Dissolution%20and%20Precipitation%20for%20the%20Recycling%20of%20Multilayer%20Plastic%20Films%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Kevin%20L.%22%2C%22lastName%22%3A%22S%5Cu00e1nchez-Rivera%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Panzheng%22%2C%22lastName%22%3A%22Zhou%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Min%20Soo%22%2C%22lastName%22%3A%22Kim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Leonardo%20D.%22%2C%22lastName%22%3A%22Gonz%5Cu00e1lez%20Ch%5Cu00e1vez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Steve%22%2C%22lastName%22%3A%22Grey%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Kevin%22%2C%22lastName%22%3A%22Nelson%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Shao-Chun%22%2C%22lastName%22%3A%22Wang%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Victor%20M.%22%2C%22lastName%22%3A%22Zavala%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Reid%20C.%22%2C%22lastName%22%3A%22Van%20Lehn%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22G.%20W.%22%2C%22lastName%22%3A%22Huber%22%7D%5D%2C%22abstractNote%22%3A%22The%20recently%20reported%20processing%20strategy%20called%20solvent-targeted%20recovery%20and%20precipitation%20%28STRAP%29%20enables%20deconstruction%20of%20multilayer%20plastic%20packaging%20films%20into%20their%20constituent%20resins%20by%20selective%20dissolution.%20It%20uses%20a%20series%20of%20solvent%20washes%20that%20are%20guided%20by%20thermodynamic%20calculations%20of%20polymer%20solubility.%20In%20this%20work%2C%20the%20use%20of%20antisolvents%20in%20the%20STRAP%20process%20was%20reduced%20and%20solvent%20mixtures%20were%20considered%20to%20enable%20the%20temperature-controlled%20dissolution%20and%20precipitation%20of%20the%20target%20polymers%20in%20multilayer%20films.%20This%20was%20considered%20as%20a%20means%20to%20further%20improve%20the%20STRAP%20process%20and%20its%20estimated%20costs.%20Two%20STRAP%20approaches%20were%20compared%20based%20on%20different%20polymer%20precipitation%20techniques%3A%20precipitation%20by%20the%20addition%20of%20an%20antisolvent%20%28STRAP-A%29%20and%20precipitation%20by%20decreasing%20the%20solvent%20temperature%20%28STRAP-B%29.%20Both%20approaches%20were%20able%20to%20separate%20the%20constituent%20polymers%20in%20a%20post-industrial%20film%20composed%20primarily%20of%20polyethylene%20%28PE%29%2C%20ethylene%20vinyl%20alcohol%20%28EVOH%29%2C%20and%20polyethylene%20terephthalate%20%28PET%29%20with%20near%20100%20%25%20material%20efficiency.%20Technoeconomic%20analysis%20indicates%20that%20the%20minimum%20selling%20price%20%28MSP%29%20of%20the%20recycled%20resins%20with%20STRAP-B%20is%2021.0%20%25%20lower%20than%20that%20achieved%20with%20STRAP-A.%20This%20provides%20evidence%20that%20thermally%20driven%20polymer%20precipitation%20is%20an%20option%20to%20reduce%20the%20use%20of%20antisolvents%2C%20making%20the%20STRAP%20process%20more%20economically%20and%20environmentally%20attractive.%20A%20third%20process%2C%20STRAP-C%2C%20was%20demonstrated%20with%20another%20post-industrial%20multilayer%20film%20of%20a%20different%20composition.%20The%20results%20demonstrate%20that%20this%20process%20can%20also%20recover%20polymers%20at%20similar%20costs%20to%20those%20of%20virgin%20resins%2C%20indicating%20that%20the%20STRAP%20technology%20is%20flexible%20and%20can%20remain%20economically%20competitive%20as%20the%20plastic%20feed%20complexity%20is%20increased.%22%2C%22date%22%3A%222021%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1002%5C%2Fcssc.202101128%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fonlinelibrary.wiley.com%5C%2Fdoi%5C%2Fabs%5C%2F10.1002%5C%2Fcssc.202101128%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221864-564X%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A42%3A16Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fcssc202101128-toc-0001-m-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22HE7Y6F97%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Mark%20et%20al.%22%2C%22parsedDate%22%3A%222021%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BMark%2C%20L.%20O.%3B%20Dorn%2C%20R.%20W.%3B%20McDermott%2C%20W.%20P.%3B%20Agbi%2C%20T.%20O.%3B%20Altvater%2C%20N.%20R.%3B%20Jansen%2C%20J.%3B%20Lebr%26%23xF3%3Bn-Rodr%26%23xED%3Bguez%2C%20E.%20A.%3B%20Cendejas%2C%20M.%20C.%3B%20Rossini%2C%20A.%20J.%3B%20Hermans%2C%20I.%20Highly%20Selective%20Carbon-Supported%20Boron%20for%20Oxidative%20Dehydrogenation%20of%20Propane.%20%26lt%3Bi%26gt%3BChemCatChem%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2021%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B13%26lt%3B%5C%2Fi%26gt%3B%20%2816%29%2C%203611%26%23x2013%3B3618.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcctc.202100759%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcctc.202100759%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Highly%20Selective%20Carbon-Supported%20Boron%20for%20Oxidative%20Dehydrogenation%20of%20Propane%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Lesli%20O.%22%2C%22lastName%22%3A%22Mark%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Rick%20W.%22%2C%22lastName%22%3A%22Dorn%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22William%20P.%22%2C%22lastName%22%3A%22McDermott%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Theodore%20O.%22%2C%22lastName%22%3A%22Agbi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Natalie%20R.%22%2C%22lastName%22%3A%22Altvater%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jacob%22%2C%22lastName%22%3A%22Jansen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Edgard%20A.%22%2C%22lastName%22%3A%22Lebr%5Cu00f3n-Rodr%5Cu00edguez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Melissa%20C.%22%2C%22lastName%22%3A%22Cendejas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Aaron%20J.%22%2C%22lastName%22%3A%22Rossini%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Bulk%20boron%20materials%2C%20such%20as%20hexagonal%20boron%20nitride%20%28h-BN%29%2C%20are%20highly%20selective%20catalysts%20for%20the%20oxidative%20dehydrogenation%20of%20propane%20%28ODHP%29.%20Previous%20attempts%20to%20improve%20the%20productivity%20of%20these%20systems%20involved%20the%20immobilization%20of%20boron%20on%20silica%20and%20resulted%20in%20less%20selective%20catalysts.%20Here%2C%20we%20report%20that%20acid-treated%2C%20activated%20carbon-supported%20boron%20prepared%20via%20incipient%20wetness%20impregnation%20with%20boric%20acid%20%28B%5C%2FOAC%29%20exhibits%20equal%20propylene%20selectivity%20and%20improved%20productivity%20%28kgpropylene%20kgcat%5Cu22121%20hr%5Cu22121%29%20as%20compared%20to%20h-BN.%20Characterization%20of%20the%20fresh%20and%20spent%20catalysts%20with%20infrared%2C%20Raman%2C%20X-ray%20photoelectron%2C%20and%20solid-state%20NMR%20spectroscopies%20reveals%20the%20presence%20of%20oxidized%5C%2Fhydrolyzed%20boron%20that%20is%20clustered%20on%20the%20surface%20of%20the%20support.%22%2C%22date%22%3A%222021%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1002%5C%2Fcctc.202100759%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fonlinelibrary.wiley.com%5C%2Fdoi%5C%2Fabs%5C%2F10.1002%5C%2Fcctc.202100759%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221867-3899%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A42%3A00Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fcctc202100759-toc-0001-m-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%227QLRMZ8V%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Najmi%20et%20al.%22%2C%22parsedDate%22%3A%222021%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BNajmi%2C%20S.%3B%20So%2C%20J.%3B%20Stavitski%2C%20E.%3B%20McDermott%2C%20W.%20P.%3B%20Lyu%2C%20Y.%3B%20Burt%2C%20S.%20P.%3B%20Hermans%2C%20I.%3B%20Sholl%2C%20D.%20S.%3B%20Sievers%2C%20C.%20In-Situ%20IR%20Spectroscopy%20Study%20of%20Reactions%20of%20C3%20Oxygenates%20on%20Heteroatom%20%28Sn%2C%20Mo%2C%20and%20W%29%20Doped%20BEA%20Zeolites%20and%20the%20Effect%20of%20Co-Adsorbed%20Water.%20%26lt%3Bi%26gt%3BChemCatChem%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2021%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B13%26lt%3B%5C%2Fi%26gt%3B%20%281%29%2C%20445%26%23x2013%3B458.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcctc.202001424%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcctc.202001424%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22In-situ%20IR%20Spectroscopy%20Study%20of%20Reactions%20of%20C3%20Oxygenates%20on%20Heteroatom%20%28Sn%2C%20Mo%2C%20and%20W%29%20doped%20BEA%20Zeolites%20and%20the%20Effect%20of%20Co-adsorbed%20Water%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Sean%22%2C%22lastName%22%3A%22Najmi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jungseob%22%2C%22lastName%22%3A%22So%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Eli%22%2C%22lastName%22%3A%22Stavitski%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22William%20P.%22%2C%22lastName%22%3A%22McDermott%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Yimeng%22%2C%22lastName%22%3A%22Lyu%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Sam%20P.%22%2C%22lastName%22%3A%22Burt%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22David%20S.%22%2C%22lastName%22%3A%22Sholl%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Carsten%22%2C%22lastName%22%3A%22Sievers%22%7D%5D%2C%22abstractNote%22%3A%22The%20reactions%20of%20acetone%20and%20hydroxyacetone%20over%20heteroatom%20doped%20BEA%20zeolites%20%28Sn%2C%20Mo%2C%20and%20W%29%20in%20the%20presence%20and%20absence%20of%20H2O%20vapor%20are%20investigated%20using%20infrared%20spectroscopy.%20Acetone%20is%20converted%20to%20mesityl%20oxide%20over%20Sn-BEA%20exclusively.%20At%20higher%20temperatures%2C%20larger%20oxygenates%20such%20as%20phorones%2C%20aromatics%2C%20and%20coke%20form.%20The%20presence%20of%20co-adsorbed%20water%20in%20Sn-BEA%20suppresses%20tautomerization.%20H2O%20vapor%20is%20also%20beneficial%20for%20minimizing%20coke%20formation%20at%20high%20temperatures.%20Hydroxyacetone%20is%20converted%20into%202-hydroxypropanal%20over%20Sn-BEA%2C%20exhibiting%20high%20affinity%20to%20Sn%20sites%20up%20to%20400%20%5Cu00b0C.%20Sn-BEA%20catalyzes%20conversion%20of%20hydroxyacetone%20into%20the%20enol%20in%20the%20absence%20of%20H2O%2C%20but%20exposure%20to%20H2O%20induces%20the%20formation%20of%202-hydroxypropanal%20and%20subsequent%20conversion%20to%20acrolein.%20The%20Lewis%20acid%20descriptors%20are%20used%20to%20rationalize%20the%20reaction%20pathways.%20For%20the%20isomerization%20of%20hydroxyacetone%20into%202-hydroxypropanal%2C%20the%20hardness%20of%20acid%20sites%20influences%20the%20reaction%20and%20correlates%20with%20the%20overall%20Lewis%20acidity%20of%20the%20catalysts%2C%20respectively.%20However%2C%20the%20size%20of%20the%20exchanged%20metal%20significantly%20affects%20aldol%20condensation%2C%20where%20keto%20and%20enol%20forms%20of%20acetone%20adsorb%20to%20active%20sites%20simultaneously.%22%2C%22date%22%3A%222021%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1002%5C%2Fcctc.202001424%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fonlinelibrary.wiley.com%5C%2Fdoi%5C%2Fabs%5C%2F10.1002%5C%2Fcctc.202001424%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221867-3899%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A41%3A49Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fcctc202001424-toc-0001-m-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22799KRDIN%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Dorn%20et%20al.%22%2C%22parsedDate%22%3A%222020-12-04%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BDorn%2C%20R.%20W.%3B%20Cendejas%2C%20M.%20C.%3B%20Chen%2C%20K.%3B%20Hung%2C%20I.%3B%20Altvater%2C%20N.%20R.%3B%20McDermott%2C%20W.%20P.%3B%20Gan%2C%20Z.%3B%20Hermans%2C%20I.%3B%20Rossini%2C%20A.%20J.%20Structure%20Determination%20of%20Boron-Based%20Oxidative%20Dehydrogenation%20Heterogeneous%20Catalysts%20With%20Ultrahigh%20Field%2035.2%20T%2011B%20Solid-State%20NMR%20Spectroscopy.%20%26lt%3Bi%26gt%3BACS%20Catal.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2020%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B10%26lt%3B%5C%2Fi%26gt%3B%20%2823%29%2C%2013852%26%23x2013%3B13866.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.0c03762%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.0c03762%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Structure%20Determination%20of%20Boron-Based%20Oxidative%20Dehydrogenation%20Heterogeneous%20Catalysts%20With%20Ultrahigh%20Field%2035.2%20T%2011B%20Solid-State%20NMR%20Spectroscopy%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Rick%20W.%22%2C%22lastName%22%3A%22Dorn%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Melissa%20C.%22%2C%22lastName%22%3A%22Cendejas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Kuizhi%22%2C%22lastName%22%3A%22Chen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ivan%22%2C%22lastName%22%3A%22Hung%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Natalie%20R.%22%2C%22lastName%22%3A%22Altvater%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22William%20P.%22%2C%22lastName%22%3A%22McDermott%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Zhehong%22%2C%22lastName%22%3A%22Gan%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Aaron%20J.%22%2C%22lastName%22%3A%22Rossini%22%7D%5D%2C%22abstractNote%22%3A%22Boron-based%20heterogeneous%20catalysts%2C%20such%20as%20hexagonal%20boron%20nitride%20%28h-BN%29%20as%20well%20as%20supported%20boron%20oxides%2C%20are%20highly%20selective%20catalysts%20for%20the%20oxidative%20dehydrogenation%20%28ODH%29%20of%20light%20alkanes%20to%20olefins.%20Previous%20catalytic%20measurements%20and%20molecular%20characterization%20of%20boron-based%20catalysts%20by%2011B%20solid-state%20NMR%20spectroscopy%20and%20other%20techniques%20suggest%20that%20oxidized%5C%2Fhydrolyzed%20boron%20clusters%20are%20the%20catalytically%20active%20sites%20for%20ODH.%20However%2C%2011B%20solid-state%20NMR%20spectroscopy%20often%20suffers%20from%20limited%20resolution%20because%20boron-11%20is%20an%20I%20%3D%203%5C%2F2%20half-integer%20quadrupolar%20nucleus.%20Here%2C%20ultrahigh%20magnetic%20field%20%28B0%20%3D%2035.2%20T%29%20is%20used%20to%20enhance%20the%20resolution%20of%2011B%20solid-state%20NMR%20spectra%20and%20unambiguously%20determine%20the%20local%20structure%20and%20connectivity%20of%20boron%20species%20in%20h-BN%20nanotubes%20used%20as%20an%20ODH%20catalyst%20%28spent%20h-BNNT%29%2C%20boron-substituted%20MCM-22%20zeolite%20%28B-MWW%29%2C%20and%20silica-supported%20boron%20oxide%20%28B%5C%2FSiO2%29%20before%20and%20after%20use%20as%20an%20ODH%20catalyst.%20One-dimensional%20direct%20excitation%2011B%20NMR%20spectra%20recorded%20at%20B0%20%3D%2035.2%20T%20are%20near%20isotropic%20in%20nature%2C%20allowing%20for%20the%20easy%20identification%20of%20all%20boron%20species.%20Two-dimensional%20%282D%29%201H-11B%20heteronuclear%20correlation%20NMR%20spectra%20aid%20in%20the%20identification%20of%20boron%20species%20with%20B%5Cu2013OH%20functionality.%20Most%20importantly%2C%202D%2011B%20dipolar%20double-quantum%20single-quantum%20homonuclear%20correlation%20NMR%20experiments%20were%20used%20to%20unambiguously%20probe%20boron%5Cu2013boron%20connectivity%20within%20all%20heterogeneous%20catalysts.%20These%20experiments%20are%20practically%20infeasible%20at%20lower%2C%20more%20conventional%20magnetic%20fields%20due%20to%20a%20lack%20of%20resolution%20and%20reduced%20NMR%20sensitivity.%20The%20detailed%20molecular%20structures%20determined%20for%20the%20amorphous%20oxidized%5C%2Fhydrolyzed%20boron%20layers%20on%20these%20heterogeneous%20catalysts%20will%20aid%20in%20the%20future%20development%20of%20next-generation%20ODH%20catalysts.%22%2C%22date%22%3A%222020-12-04%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facscatal.0c03762%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.0c03762%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%22%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A48%3A14Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fimages_medium_cs0c03762_0011-150x150.gif%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22SEQ4EAAC%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22McDermott%20et%20al.%22%2C%22parsedDate%22%3A%222020-12-01%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BMcDermott%2C%20W.%20P.%3B%20Cendejas%2C%20M.%20C.%3B%20Hermans%2C%20I.%20Recent%20Advances%20in%20the%20Understanding%20of%20Boron-Containing%20Catalysts%20for%20the%20Selective%20Oxidation%20of%20Alkanes%20to%20Olefins.%20%26lt%3Bi%26gt%3BTop%20Catal%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2020%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B63%26lt%3B%5C%2Fi%26gt%3B%20%2819%29%2C%201700%26%23x2013%3B1707.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11244-020-01383-z%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11244-020-01383-z%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Recent%20Advances%20in%20the%20Understanding%20of%20Boron-Containing%20Catalysts%20for%20the%20Selective%20Oxidation%20of%20Alkanes%20to%20Olefins%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22William%20P.%22%2C%22lastName%22%3A%22McDermott%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Melissa%20C.%22%2C%22lastName%22%3A%22Cendejas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22The%20production%20of%20ethylene%20and%20propylene%20through%20aerobic%20alkane%20oxidation%20without%20significant%20coproduction%20of%20CO%20and%20CO2%20%28COx%29%20presents%20a%20challenge%20to%20academic%20and%20industrial%20researchers%20alike.%20Recently%2C%20boron-containing%20materials%20such%20as%20hexagonal%20boron%20nitride%20%28hBN%29%20have%20been%20identified%20as%20active%20and%20selective%20catalysts%20for%20the%20oxidative%20dehydrogenation%20%28ODH%29%20of%20propane%20to%20propylene%20with%20minimal%20COx%20selectivity.%20Additionally%2C%5Cu00a0high%20olefin%5Cu00a0selectivity%20is%20also%20obtained%20in%20the%20oxidation%20of%20other%20alkanes%20and%20other%20materials%20such%20as%20metal%20borides%20and%20supported%20B%5C%2FSiO2%20have%20been%5Cu00a0successfully%20applied%20to%20this%20transformation.%20Recent%20advances%20in%20the%20understanding%20of%20these%20catalysts%20in%20the%20oxidation%20of%20light%20alkanes%20are%20presented%20here%20providing%20a%20framework%20for%20further%20study%20of%20this%20exciting%20field.%22%2C%22date%22%3A%222020-12-01%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1007%5C%2Fs11244-020-01383-z%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11244-020-01383-z%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221572-9028%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A42%3A46Z%22%7D%7D%2C%7B%22key%22%3A%228J8FJHAQ%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22lastModifiedByUser%22%3A%7B%22id%22%3A5518788%2C%22username%22%3A%22harshdarji1611%22%2C%22name%22%3A%22Harsh%20R%20Darji%22%2C%22links%22%3A%7B%22alternate%22%3A%7B%22href%22%3A%22https%3A%5C%2F%5C%2Fwww.zotero.org%5C%2Fharshdarji1611%22%2C%22type%22%3A%22text%5C%2Fhtml%22%7D%7D%7D%2C%22creatorSummary%22%3A%22Zhang%20et%20al.%22%2C%22parsedDate%22%3A%222020-01-03%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BZhang%2C%20L.%3B%20Ball%2C%20M.%20R.%3B%20Rivera-Dones%2C%20K.%20R.%3B%20Wang%2C%20S.%3B%20Kuech%2C%20T.%20F.%3B%20Huber%2C%20G.%20W.%3B%20Hermans%2C%20I.%3B%20Dumesic%2C%20J.%20A.%20Synthesis%20Gas%20Conversion%20Over%20Molybdenum-Based%20Catalysts%20Promoted%20by%20Transition%20Metals.%20%26lt%3Bi%26gt%3BACS%20Catal.%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2020%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B10%26lt%3B%5C%2Fi%26gt%3B%20%281%29%2C%20365%26%23x2013%3B374.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.9b03968%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.9b03968%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Synthesis%20Gas%20Conversion%20Over%20Molybdenum-Based%20Catalysts%20Promoted%20by%20Transition%20Metals%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Lifeng%22%2C%22lastName%22%3A%22Zhang%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Madelyn%20R.%22%2C%22lastName%22%3A%22Ball%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Keishla%20R.%22%2C%22lastName%22%3A%22Rivera-Dones%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Shao-chun%22%2C%22lastName%22%3A%22Wang%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Thomas%20F.%22%2C%22lastName%22%3A%22Kuech%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22George%20W.%22%2C%22lastName%22%3A%22Huber%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22James%20A.%22%2C%22lastName%22%3A%22Dumesic%22%7D%5D%2C%22abstractNote%22%3A%22Catalysts%20consisting%20of%20transition%20metals%20%28Ni%2C%20Co%2C%20Cu%2C%20and%20Ru%29%20supported%20on%20molybdenum%20oxide%20synthesized%20by%20atomic%20layer%20deposition%20%28ALD%29%20on%20silica%20were%20studied%20for%20synthesis%20gas%20conversion%20at%20523%20K%20and%20a%20pressure%20of%20580%20psi.%20Transition-metal-promoted%20Mo-based%20catalysts%20%28M%5C%2FMoO3%5C%2FSiO2%29%20showed%20different%20selectivity%20patterns%20from%20the%20transition%20metal%20supported%20on%20silica%20%28M%5C%2FSiO2%29.%20All%20molybdenum-based%20catalysts%20displayed%20a%20similar%20selectivity%20pattern%2C%20consisting%20of%2015%5Cu201320%25%20of%20CH4%2C%2030%5Cu201340%25%20of%20C2%2B%20hydrocarbons%2C%20and%2035%5Cu201340%25%20of%20oxygenates.%20The%20addition%20of%20transition%20metals%20to%20molybdenum%20oxide%20promoted%20the%20catalytic%20activity%20by%20an%20order%20of%20magnitude.%20Temperature%20program%20reduction%20indicated%20hydrogen%20spillover%20from%20the%20transition%20metals%20to%20molybdenum%20species.%20H2%5Cu2013D2%20exchange%20rate%20measurements%20showed%20that%20the%20addition%20of%20the%20transition%20metal%20enhanced%20the%20rate%20of%20H2%20dissociation%20on%20the%20catalyst.%20CO%20chemisorption%20measurements%20indicated%20that%20transition-metal-promoted%20molybdenum%20catalysts%20consist%20of%20a%20similar%20amount%20of%20strong%20adsorption%20sites%2C%20which%20may%20originate%20from%20the%20reduced%20transition%20metal%2C%20and%20weak%20adsorption%20sites%2C%20which%20may%20originate%20from%20reduced%20molybdenum%20oxides.%20A%20dual-site%20mechanism%20is%20suggested%20in%20which%20low-valent%20molybdenum%20species%20dissociate%20CO%20and%20generate%20CHx%20groups%20that%20are%20hydrogenated%20to%20hydrocarbons%20or%20react%20with%20adsorbed%20CO%20on%20higher-valent%20Mo%20sites%20to%20form%20higher%20alcohols.%20Ni%2C%20Co%2C%20and%20Ru%20are%20able%20to%20generate%20CHx%20groups%20and%20enhance%20the%20production%20of%20C2%2B%20oxygenates%2C%20whereas%20all%20of%20the%20transition%20metals%20studied%20are%20able%20to%20provide%20sites%20for%20H2%20dissociation%20and%20H%20spillover%20to%20molybdenum%20oxide%2C%20leading%20to%20further%20enhancement%20in%20catalytic%20activity%20compared%20to%20MoOx%5C%2FSiO2.%22%2C%22date%22%3A%222020-01-03%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facscatal.9b03968%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facscatal.9b03968%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%22%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A49%3A40Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fimages_medium_cs9b03968_0010-150x150.gif%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22S7UZ43WC%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Krishna%20et%20al.%22%2C%22parsedDate%22%3A%222020%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BKrishna%2C%20S.%20H.%3B%20Zhang%2C%20L.%3B%20Hermans%2C%20I.%3B%20Huber%2C%20G.%20W.%3B%20Kuech%2C%20T.%20F.%3B%20Dumesic%2C%20J.%20A.%20Rates%20of%20Levoglucosanol%20Hydrogenolysis%20over%20Br%26%23xF8%3Bnsted%20and%20Lewis%20Acid%20Sites%20on%20Platinum%20Silica-Alumina%20Catalysts%20Synthesized%20by%20Atomic%20Layer%20Deposition.%20%26lt%3Bi%26gt%3BJournal%20of%20Catalysis%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2020%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B389%26lt%3B%5C%2Fi%26gt%3B%2C%20111%26%23x2013%3B120.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.jcat.2020.05.025%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.jcat.2020.05.025%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Rates%20of%20levoglucosanol%20hydrogenolysis%20over%20Br%5Cu00f8nsted%20and%20Lewis%20acid%20sites%20on%20platinum%20silica-alumina%20catalysts%20synthesized%20by%20atomic%20layer%20deposition%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Siddarth%20H.%22%2C%22lastName%22%3A%22Krishna%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Lifeng%22%2C%22lastName%22%3A%22Zhang%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22George%20W.%22%2C%22lastName%22%3A%22Huber%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Thomas%20F.%22%2C%22lastName%22%3A%22Kuech%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22James%20A.%22%2C%22lastName%22%3A%22Dumesic%22%7D%5D%2C%22abstractNote%22%3A%22Nanoscale%20coatings%20of%20AlOx%20were%20deposited%20onto%20SiO2%20using%20atomic%20layer%20deposition%20%28ALD%29%20to%20synthesize%20amorphous%20silica-alumina%20%28SiAl%29%20catalysts%2C%20and%20these%20catalysts%20were%20investigated%20for%20levoglucosanol%20%28Lgol%29%20hydrogenolysis.%20With%20decreasing%20Al2O3%20loading%2C%20the%20ratio%20of%20Br%5Cu00f8nsted%20to%20Lewis%20acid%20sites%2C%20measured%20by%20NH3-TPD%20and%20pyridine-FTIR%2C%20systematically%20increases%2C%20while%20the%20Al%20coordination%2C%20measured%20by%20solid%20state%2027Al%20NMR%2C%20decreases.%20These%20structural%20changes%20correspond%20to%20an%20increasing%20mass-normalized%20rate%20of%20Lgol%20hydrogenolysis.%20We%20model%20the%20mass-normalized%20reaction%20rate%20as%20the%20sum%20of%20independent%20contributions%20from%20Br%5Cu00f8nsted%20and%20Lewis%20sites%2C%20showing%20that%20Br%5Cu00f8nsted%20acid%20sites%20on%20ALD-AlOx%5C%2FSiO2%20catalysts%20have%20a%206-times%20higher%20turnover%20frequency%20%28TOF%29%20than%20Lewis%20acid%20sites%20on%20these%20catalysts.%20Additionally%2C%20Lewis%20acid%20sites%20on%20ALD-AlOx%5C%2FSiO2%20catalysts%20%28potentially%20related%20to%20Al%28V%29%20species%29%20have%20a%204-times%20higher%20TOF%20than%20Lewis%20acid%20sites%20on%20bulk%20c-Al2O3.%20The%20overall%20mass-normalized%20reactivity%20of%20ALD-AlOx%5C%2FSiO2%20catalysts%20is%20due%20to%20Lewis%20acid%20sites%20at%20the%20highest%20Al2O3%20loading%2C%20while%20it%20is%20predominantly%20due%20to%20Br%5Cu00f8nsted%20acid%20sites%20at%20the%20lowest%20Al2O3%20loadings.%20This%20work%20provides%20a%20new%20approach%20to%20synthesize%20amorphous%20SiAls%20with%20tunable%20Br%5Cu00f8nsted%5C%2FLewis%20acid%20site%20ratio%20and%20reveals%20differences%20in%20the%20reactivity%20of%20Br%5Cu00f8nsted%20and%20Lewis%20acid%20sites%20on%20these%20materials.%22%2C%22date%22%3A%2209%5C%2F2020%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.jcat.2020.05.025%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Flinkinghub.elsevier.com%5C%2Fretrieve%5C%2Fpii%5C%2FS0021951720301974%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%2200219517%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A42%3A57Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2F1-s2.0-S0021951720301974-ga1-150x146.jpg%22%2C150%2C146%2Ctrue%5D%7D%2C%7B%22key%22%3A%22SSVVAFGM%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Love%20et%20al.%22%2C%22parsedDate%22%3A%222020%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BLove%2C%20A.%20M.%3B%20Cendejas%2C%20M.%20C.%3B%20Hanrahan%2C%20M.%20P.%3B%20Carnahan%2C%20S.%20L.%3B%20Uchupalanun%2C%20P.%3B%20Rossini%2C%20A.%20J.%3B%20Hermans%2C%20I.%20Understanding%20the%20Synthesis%20of%20Supported%20Vanadium%20Oxide%20Catalysts%20Using%20Chemical%20Grafting.%20%26lt%3Bi%26gt%3BChemistry%20%26%23x2013%3B%20A%20European%20Journal%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2020%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B26%26lt%3B%5C%2Fi%26gt%3B%20%285%29%2C%201052%26%23x2013%3B1063.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fchem.201904260%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fchem.201904260%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Understanding%20the%20Synthesis%20of%20Supported%20Vanadium%20Oxide%20Catalysts%20Using%20Chemical%20Grafting%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Alyssa%20M.%22%2C%22lastName%22%3A%22Love%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Melissa%20C.%22%2C%22lastName%22%3A%22Cendejas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Michael%20P.%22%2C%22lastName%22%3A%22Hanrahan%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Scott%20L.%22%2C%22lastName%22%3A%22Carnahan%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Pajean%22%2C%22lastName%22%3A%22Uchupalanun%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Aaron%20J.%22%2C%22lastName%22%3A%22Rossini%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22The%20complexity%20of%20variables%20during%20incipient%20wetness%20impregnation%20synthesis%20of%20supported%20metal%20oxides%20precludes%20an%20in-depth%20understanding%20of%20the%20chemical%20reactions%20governing%20the%20formation%20of%20the%20dispersed%20oxide%20sites.%20This%20contribution%20describes%20the%20use%20of%20vapor%20phase%20deposition%20chemistry%20%28also%20known%20as%20grafting%29%20as%20a%20tool%20to%20systematically%20investigate%20the%20influence%20of%20isopropanol%20solvent%20on%20VO%28OiPr%293%20anchoring%20during%20synthesis%20of%20vanadium%20oxide%20on%20silica.%20The%20availability%20of%20anchoring%20sites%20on%20silica%20was%20found%20to%20depend%20not%20only%20on%20the%20pretreatment%20of%20the%20silica%20but%20also%20on%20the%20solvent%20present.%20H-bond%20donors%20can%20reduce%20the%20reactivity%20of%20isolated%20silanols%20whereas%20disruption%20of%20silanol%20nests%20by%20H-bond%20acceptors%20can%20turn%20unreactive%20H-bonded%20silanols%20into%20reactive%20anchoring%20sites.%20The%20model%20suggested%20here%20can%20inform%20improved%20syntheses%20with%20increased%20dispersion%20of%20metal%20oxides%20on%20silica.%22%2C%22date%22%3A%222020%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1002%5C%2Fchem.201904260%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fonlinelibrary.wiley.com%5C%2Fdoi%5C%2Fabs%5C%2F10.1002%5C%2Fchem.201904260%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221521-3765%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A48%3A02Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fchem201904260-toc-0001-m-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%2226J4I7TC%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Altvater%20et%20al.%22%2C%22parsedDate%22%3A%222020%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BAltvater%2C%20N.%20R.%3B%20Dorn%2C%20R.%20W.%3B%20Cendejas%2C%20M.%20C.%3B%20McDermott%2C%20W.%20P.%3B%20Thomas%2C%20B.%3B%20Rossini%2C%20A.%20J.%3B%20Hermans%2C%20I.%20B-MWW%20Zeolite%3A%20The%20Case%20Against%20Single-Site%20Catalysis.%20%26lt%3Bi%26gt%3BAngewandte%20Chemie%20International%20Edition%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2020%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B59%26lt%3B%5C%2Fi%26gt%3B%20%2816%29%2C%206546%26%23x2013%3B6550.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fanie.201914696%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fanie.201914696%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22B-MWW%20Zeolite%3A%20The%20Case%20Against%20Single-Site%20Catalysis%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Natalie%20R.%22%2C%22lastName%22%3A%22Altvater%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Rick%20W.%22%2C%22lastName%22%3A%22Dorn%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Melissa%20C.%22%2C%22lastName%22%3A%22Cendejas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22William%20P.%22%2C%22lastName%22%3A%22McDermott%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Brijith%22%2C%22lastName%22%3A%22Thomas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Aaron%20J.%22%2C%22lastName%22%3A%22Rossini%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Boron-containing%20materials%20have%20recently%20been%20identified%20as%20highly%20selective%20catalysts%20for%20the%20oxidative%20dehydrogenation%20%28ODH%29%20of%20alkanes%20to%20olefins.%20It%20has%20previously%20been%20demonstrated%20by%20several%20spectroscopic%20characterization%20techniques%20that%20the%20surface%20of%20these%20boron-containing%20ODH%20catalysts%20oxidize%20and%20hydrolyze%20under%20reaction%20conditions%2C%20forming%20an%20amorphous%20B2%28OH%29xO%283%5Cu2212x%5C%2F2%29%20%28x%3D0%5Cu20136%29%20layer.%20Yet%2C%20the%20precise%20nature%20of%20the%20active%20site%28s%29%20remains%20elusive.%20In%20this%20Communication%2C%20we%20provide%20a%20detailed%20characterization%20of%20zeolite%20MCM-22%20isomorphously%20substituted%20with%20boron%20%28B-MWW%29.%20Using%2011B%20solid-state%20NMR%20spectroscopy%2C%20we%20show%20that%20the%20majority%20of%20boron%20species%20in%20B-MWW%20exist%20as%20isolated%20BO3%20units%2C%20fully%20incorporated%20into%20the%20zeolite%20framework.%20However%2C%20this%20material%20shows%20no%20catalytic%20activity%20for%20ODH%20of%20propane%20to%20propene.%20The%20catalytic%20inactivity%20of%20B-MWW%20for%20ODH%20of%20propane%20falsifies%20the%20hypothesis%20that%20site-isolated%20BO3%20units%20are%20the%20active%20site%20in%20boron-based%20catalysts.%20This%20observation%20is%20at%20odds%20with%20other%20traditionally%20studied%20catalysts%20like%20vanadium-based%20catalysts%20and%20provides%20an%20important%20piece%20of%20the%20mechanistic%20puzzle.%22%2C%22date%22%3A%222020%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1002%5C%2Fanie.201914696%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fonlinelibrary.wiley.com%5C%2Fdoi%5C%2Fabs%5C%2F10.1002%5C%2Fanie.201914696%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221521-3773%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A47%3A51Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fzeolite_TOC-150x150.png%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%22A6KM2ULY%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Venegas%20et%20al.%22%2C%22parsedDate%22%3A%222020%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BVenegas%2C%20J.%20M.%3B%20Zhang%2C%20Z.%3B%20Agbi%2C%20T.%20O.%3B%20McDermott%2C%20W.%20P.%3B%20Alexandrova%2C%20A.%3B%20Hermans%2C%20I.%20Why%20Boron%20Nitride%20Is%20Such%20a%20Selective%20Catalyst%20for%20the%20Oxidative%20Dehydrogenation%20of%20Propane.%20%26lt%3Bi%26gt%3BAngewandte%20Chemie%20International%20Edition%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2020%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B59%26lt%3B%5C%2Fi%26gt%3B%20%2838%29%2C%2016527%26%23x2013%3B16535.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fanie.202003695%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fanie.202003695%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Why%20Boron%20Nitride%20is%20such%20a%20Selective%20Catalyst%20for%20the%20Oxidative%20Dehydrogenation%20of%20Propane%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Juan%20M.%22%2C%22lastName%22%3A%22Venegas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Zisheng%22%2C%22lastName%22%3A%22Zhang%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Theodore%20O.%22%2C%22lastName%22%3A%22Agbi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22William%20P.%22%2C%22lastName%22%3A%22McDermott%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Anastassia%22%2C%22lastName%22%3A%22Alexandrova%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Boron-containing%20materials%2C%20and%20in%20particular%20boron%20nitride%2C%20have%20recently%20been%20identified%20as%20highly%20selective%20catalysts%20for%20the%20oxidative%20dehydrogenation%20of%20alkanes%20such%20as%20propane.%20To%20date%2C%20no%20mechanism%20exists%20that%20can%20explain%20both%20the%20unprecedented%20selectivity%2C%20the%20observed%20surface%20oxyfunctionalization%2C%20and%20the%20peculiar%20kinetic%20features%20of%20this%20reaction.%20We%20combine%20catalytic%20activity%20measurements%20with%20quantum%20chemical%20calculations%20to%20put%20forward%20a%20bold%20new%20hypothesis.%20We%20argue%20that%20the%20remarkable%20product%20distribution%20can%20be%20rationalized%20by%20a%20combination%20of%20surface-mediated%20formation%20of%20radicals%20over%20metastable%20sites%2C%20and%20their%20sequential%20propagation%20in%20the%20gas%20phase.%20Based%20on%20known%20radical%20propagation%20steps%2C%20we%20quantitatively%20describe%20the%20oxygen%20pressure-dependent%20relative%20formation%20of%20the%20main%20product%20propylene%20and%20by-product%20ethylene.%20Free%20radical%20intermediates%20most%20likely%20differentiate%20this%20catalytic%20system%20from%20less%20selective%20vanadium-based%20catalysts.%22%2C%22date%22%3A%222020%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1002%5C%2Fanie.202003695%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fonlinelibrary.wiley.com%5C%2Fdoi%5C%2Fabs%5C%2F10.1002%5C%2Fanie.202003695%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221521-3773%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A47%3A39Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2FEc7A8ynX0AYjgq6-150x150.png%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%224KG7TDWZ%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22McDermott%20et%20al.%22%2C%22parsedDate%22%3A%222020%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BMcDermott%2C%20W.%20P.%3B%20Venegas%2C%20J.%3B%20Hermans%2C%20I.%20Selective%20Oxidative%20Cracking%20of%20N-Butane%20to%20Light%20Olefins%20over%20Hexagonal%20Boron%20Nitride%20with%20Limited%20Formation%20of%20COx.%20%26lt%3Bi%26gt%3BChemSusChem%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2020%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B13%26lt%3B%5C%2Fi%26gt%3B%20%281%29%2C%20152%26%23x2013%3B158.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcssc.201901663%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcssc.201901663%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Selective%20Oxidative%20Cracking%20of%20n-Butane%20to%20Light%20Olefins%20over%20Hexagonal%20Boron%20Nitride%20with%20Limited%20Formation%20of%20COx%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22William%20P.%22%2C%22lastName%22%3A%22McDermott%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Juan%22%2C%22lastName%22%3A%22Venegas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22In%20recent%20years%2C%20hexagonal%20boron%20nitride%20%28hBN%29%20has%20emerged%20as%20an%20unexpected%20catalyst%20for%20the%20oxidative%20dehydrogenation%20of%20alkanes.%20Here%2C%20the%20versatility%20of%20hBN%20was%20extended%20to%20alkane%20oxidative%20cracking%20chemistry%20by%20investigating%20the%20production%20of%20ethylene%20and%20propylene%20from%20n-butane.%20Cracking%20selectivity%20was%20primarily%20controlled%20by%20the%20ratio%20of%20n-butane%20to%20O2%20within%20the%20reactant%20feed.%20Under%20O2-lean%20conditions%2C%20increasing%20temperature%20led%20to%20increased%20selectivity%20to%20ethylene%20and%20propylene%20and%20decreased%20selectivity%20to%20COx.%20In%20addition%20to%20surface-mediated%20chemistry%2C%20homogeneous%20gas-phase%20reactions%20likely%20contributed%20to%20the%20observed%20product%20distribution%2C%20and%20a%20reaction%20mechanism%20was%20proposed%20based%20on%20these%20observations.%20The%20catalyst%20showed%20good%20stability%20under%20oxidative%20cracking%20conditions%20for%20100%20h%20time-on-stream%20while%20maintaining%20high%20selectivity%20to%20ethylene%20and%20propylene.%22%2C%22date%22%3A%222020%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1002%5C%2Fcssc.201901663%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fonlinelibrary.wiley.com%5C%2Fdoi%5C%2Fabs%5C%2F10.1002%5C%2Fcssc.201901663%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221864-564X%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A47%3A27Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fcssc201901663-toc-0001-m-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%2C%7B%22key%22%3A%228YEKC6VY%22%2C%22library%22%3A%7B%22id%22%3A6340729%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Mark%20et%20al.%22%2C%22parsedDate%22%3A%222020%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%281%29%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BMark%2C%20L.%20O.%3B%20Cendejas%2C%20M.%20C.%3B%20Hermans%2C%20I.%20The%20Use%20of%20Heterogeneous%20Catalysis%20in%20the%20Chemical%20Valorization%20of%20Plastic%20Waste.%20%26lt%3Bi%26gt%3BChemSusChem%26lt%3B%5C%2Fi%26gt%3B%20%26lt%3Bb%26gt%3B2020%26lt%3B%5C%2Fb%26gt%3B%2C%20%26lt%3Bi%26gt%3B13%26lt%3B%5C%2Fi%26gt%3B%20%2822%29%2C%205808%26%23x2013%3B5836.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcssc.202001905%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fcssc.202001905%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22The%20Use%20of%20Heterogeneous%20Catalysis%20in%20the%20Chemical%20Valorization%20of%20Plastic%20Waste%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Lesli%20O.%22%2C%22lastName%22%3A%22Mark%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Melissa%20C.%22%2C%22lastName%22%3A%22Cendejas%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ive%22%2C%22lastName%22%3A%22Hermans%22%7D%5D%2C%22abstractNote%22%3A%22Plastic%20solid%20waste%20%28PSW%29%20is%20an%20ever-growing%20environmental%20challenge%20for%20our%20society%2C%20as%20it%20not%20only%20ends%20up%20in%20landfills%20but%20also%20in%20waterways%20and%20oceans%20and%20is%20consequently%20entering%20the%20food%20chain.%20A%20key%20strategy%20to%20overcome%20this%20problem%20while%20also%20preserving%20carbon%20resources%20is%20to%20use%20PSW%20as%20a%20feedstock%2C%20evolving%20towards%20a%20circular%20economy.%20To%20implement%20this%2C%20mechanical%20as%20well%20as%20chemical%20recycling%20technologies%20must%20be%20developed.%20Indeed%2C%20owing%20to%20the%20high%20volume%20of%20PSW%20generated%20each%20year%2C%20mechanical%20recycling%20alone%20is%20not%20adequate%20for%20addressing%20this%20global%20challenge.%20Because%20of%20this%2C%20chemical%20recycling%20via%20thermal%20and%20heterogeneous%20catalytic%20conversion%20has%20received%20growing%20attention.%20This%20process%20has%20the%20potential%20to%20take%20PSW%20and%20convert%20it%20into%20usable%20monomers%2C%20fuels%2C%20synthesis%20gas%2C%20and%20adsorbents%20under%20more%20sustainable%20conditions%20than%20thermal%20degradation.%20This%20Review%20highlights%20the%20recent%20research%20advances%20in%20catalytic%20technologies%20for%20PSW%20conversion%20and%20valorization.%22%2C%22date%22%3A%222020%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1002%5C%2Fcssc.202001905%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fonlinelibrary.wiley.com%5C%2Fdoi%5C%2Fabs%5C%2F10.1002%5C%2Fcssc.202001905%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221864-564X%22%2C%22language%22%3A%22en%22%2C%22collections%22%3A%5B%5D%2C%22dateModified%22%3A%222025-12-08T19%3A47%3A14Z%22%7D%2C%22image%22%3A%5B%22https%3A%5C%2F%5C%2Fhermans.engineering.jhu.edu%5C%2Fwp-content%5C%2Fuploads%5C%2F2023%5C%2F12%5C%2Fcssc202001905-toc-0001-m-150x150.jpg%22%2C150%2C150%2Ctrue%5D%7D%5D%7D
(1)
Kiani, D.; Bozkurt, O. D.; Ibrahim, F.; Hong, J.; Hoffman, A. S.; Cater, H. L.; Kliegle, G. A.; Bare, S. R.; Hermans, I.; Beckham, G. T. Metal Oxide-Promoted Calcium Cuprate Catalysts for Diol Oxidative Dehydrocyclization to Lactones. Chem Catalysis 2026, 101777. https://doi.org/10.1016/j.checat.2026.101777.
(1)
Alvear, M.; Ibrahim, F.; Stahl, S. S.; Hermans, I. Mass Transfer during HDPE Autoxidation and the Use of Expanded Bed Reactor. Chemical Engineering Journal 2026, 540, 177373. https://doi.org/10.1016/j.cej.2026.177373.
(1)
Dubey, P.; Cortes-Pena, Y. R.; Alvear, M.; Alikhani, Z.; Hermans, I.; Zavala Tejeda, V.; Mba Wright, M. Data-Driven Approaches to Understand the Economic and Environmental Impacts of Fluid Catalytic Cracking Catalyst Performance for Plastic Upcycling. ACS Sustainable Chem. Eng. 2026, acssuschemeng.5c14225. https://doi.org/10.1021/acssuschemeng.5c14225.
(1)
Lazarcik, J.; Haney, S.; Tello, V.; Palma, O.; Reyes, M.; Alvear, M.; Hermans, I. Simultaneous Determination of Halogens and Metals in Waste Plastic Pyrolysis Oil by Inductively Coupled Plasma Mass Spectrometry. ChemSusChem 2026, 19 (5), e202502505. https://doi.org/10.1002/cssc.202502505.
(1)
Kiani, D.; Rosetto, G.; Ibrahim, F.; Bozkurt, O. D.; Pal, A.; Van Roijen, E. C.; DesVeaux, J. S.; Bare, S. R.; Hermans, I.; Beckham, G. T. Solventless, Ambient-Pressure Production of Bio-Based Lactones over Earth-Abundant, Mixed Metal Oxide Catalysts for Circular Polyesters. Nat Commun 2026. https://doi.org/10.1038/s41467-026-69362-8.
(1)
Lebrón-Rodríguez, E. A.; Ibrahim, F.; Evans, J. M.; Callahan, L.; Huang, C.; Hortal-Sánchez, I.; Montano-Herazo, A. K.; López-González, J. Y.; Alvear, M.; Clewett, C.; Cardona-Martínez, N.; Hermans, I. Molecular Insights in Water-Induced Site Dynamics within Microporous Voids on Liquid-Phase Catalytic Transformations. Applied Catalysis B: Environment and Energy 2026, 383, 126018. https://doi.org/10.1016/j.apcatb.2025.126018.
(1)
Hortal-Sánchez, I.; Ibrahim, F.; Lebrón-Rodríguez, E. A.; Rodríguez-Rodríguez, F. Y.; Gooley, G.; Ma, R.; Alvear, M.; Hermans, I.; Cardona-Martínez, N. The Catalytic Conversion of Fructose to Difructose Anhydride. Green Chem. 2025. https://doi.org/10.1039/D5GC04714E.
(1)
Lebrón-Rodríguez, E. A.; Salvador, F. E.; Alikhani, Z.; Evans, J. M.; Callahan, L.; Mitchell, N. K.; Huang, C.; Ganguly, S.; Ibrahim, F.; Hermans, I. Quantifying Site Heterogeneity in Microporous Aluminosilicates and Implications for Catalysis. ACS Catal. 2025, 15 (20), 17314–17332. https://doi.org/10.1021/acscatal.5c01948.
(1)
Ganguly, S.; Darji, H.; Kurumbail, U.; Alvear, M.; Hermans, I. Developing an Understanding of the Contribution of the Boron Nitride Surface to the Oxidative Dehydrogenation of Propane. Top Catal 2025, 68 (16), 1985–1993. https://doi.org/10.1007/s11244-025-02079-y.
(1)
Baek, D.; Walsh, D. J.; Gerken, J. B.; Frank, M. G.; Hermans, I.; Stahl, S. S. Conversion of Polystyrene to Terephthalic Acid via Sequential Acetylation and Mn/Br-Catalyzed Autoxidation. ACS Catal. 2025, 15 (18), 16421–16426. https://doi.org/10.1021/acscatal.5c04744.
(1)
Al Abdulghani, A. J.; Ganguly, S.; Hagmann, R. H.; Sun, Z.; Alvear, M.; Mark, L. O.; Nikolla, E.; Pagán-Torres, Y. J.; Hermans, I. Uncovering the Pressure-Dependent Mechanism of CO2 Hydrogenation to Methanol on Ga-Promoted Cu/ZrO2 Using Operando Modulation-Excitation DRIFTS. J. Am. Chem. Soc. 2025, 147 (31), 27438–27448. https://doi.org/10.1021/jacs.5c04835.
(1)
Al Abdulghani, A. J.; Kurumbail, U.; Dong, S.; Altvater, N. R.; Dorn, R. W.; Cendejas, M. C.; McDermott, W. P.; Agbi, T. O.; Queen, C. M.; Alvear, M.; Head, A. R.; Rossini, A. J.; Hermans, I. Preventing Loss of Selectivity during the Oxidative Dehydrogenation of Propane over Supported Vanadium Catalysts. ACS Catal. 2025, 15 (7), 5557–5567. https://doi.org/10.1021/acscatal.5c00720.
(1)
Baek, D.; Al Abdulghani, A. J.; Walsh, D. J.; Hofsommer, D. T.; Gerken, J. B.; Shi, C.; Chen, E. Y.-X.; Hermans, I.; Stahl, S. S. Can the Hock Process Be Used to Produce Phenol from Polystyrene? J. Am. Chem. Soc. 2025, 147 (10), 8687–8694. https://doi.org/10.1021/jacs.4c18143.
(1)
Kiani, D.; Ibrahim, F.; Hayden, S.; Hermans, I.; Beckham, G. T. Understanding the Origin of Negative Temperature Dependence and Activity of N-Coordinated Cobalt Sites during Ethylene Dimerization. Applied Catalysis B: Environment and Energy 2025, 365, 124952. https://doi.org/10.1016/j.apcatb.2024.124952.
(1)
Kurumbail, U.; Darji, H. R.; Alvear, M.; Chen, S.; Hermans, I. A Case Study in the Development of Improved Promoted Pt Catalysts for Propane Dehydrogenation through Bayesian Optimization with Uncertainty Quantification. Chemical Engineering Journal 2025, 505, 158927. https://doi.org/10.1016/j.cej.2024.158927.
(1)
Alvear, M.; Lopez-Gonzalez, J.; Stäglich, C.; Al Abdulghani, A. J.; Eränen, K.; Haase, S.; Salmi, T.; Hermans, I. Ammonia: A Vital Additive in the Epoxidation of Propylene over TS-1 Extrudates. Chemical Engineering Journal 2025, 506, 160229. https://doi.org/10.1016/j.cej.2025.160229.
(1)
Kiani, D.; Rebarchik, M.; Ryu, T.; Lebrón-Rodríguez, E. A.; Lo, W.-S.; Ottinger, N.; Xi, Y.; Liu, Z. G.; Hermans, I. Experimental Perspective on Occluded CuxOy Nanoclusters in Hydrothermally Aged Cu-SSZ-13 SCR Catalysts. Chem Catalysis 2024, 4 (6). https://doi.org/10.1016/j.checat.2024.101012.
(1)
Kurumbail, U.; McDermott, W. P.; Lebrón-Rodríguez, E. A.; Hermans, I. From Microkinetic Model to Process: Understanding the Role of the Boron Nitride Surface and Gas Phase Chemistry in the Oxidative Dehydrogenation of Propane. React. Chem. Eng. 2024, 9 (4), 795–802. https://doi.org/10.1039/D3RE00600J.
(1)
Alvear, M.; Schmidt, C.; Reinsdorf, O.; Lebron-Rodrigez, E.; Al Abdulghani, A.; Hermans, I.; Peurla, M.; Lastusaari, M.; Eränen, K.; Murzin, D. Yu.; Kumar, N.; Salmi, T. Ti-MWW Catalysts for Propylene Oxide Production: Influence of Si/Ti Ratio and Calcination Conditions. Catal Lett 2024, 154 (3), 834–845. https://doi.org/10.1007/s10562-023-04350-x.
(1)
Kamkar, M.; Leonard, K. C.; Ferrer, I.; Loo, S. C. J.; Biddinger, E. J.; Brady, D.; Carrier, D. J.; Gathergood, N.; Han, H.; Hermans, I.; Hii, K. K. M.; Hwang, B. J.; Loh, W.; Meier, M. A. R.; Marr, A. C.; Newton, G. N.; Srubar, W. V. I.; Yan, N.; Tam, M. K.; Chen, J.; Moores, A. H.; Subramaniam, B.; Licence, P.; Serrano, J. F. Artificial Intelligence (AI) for Sustainable Resource Management and Chemical Processes. ACS Sustainable Chem. Eng. 2024, 12 (8), 2924–2926. https://doi.org/10.1021/acssuschemeng.4c01004.
(1)
Al Abdulghani, A. J.; Turizo-Pinilla, E. E.; Fabregas-Angulo, M. J.; Hagmann, R. H.; Ibrahim, F.; Jansen, J. H.; Agbi, T. O.; Bhat, S.; Sepúlveda-Pagán, M.; Kraimer, M. O.; Queen, C. M.; Sun, Z.; Nikolla, E.; Pagán-Torres, Y. J.; Hermans, I. Realizing Synergy between Cu, Ga, and Zr for Selective CO2 Hydrogenation to Methanol. Applied Catalysis B: Environment and Energy 2024, 355, 124198. https://doi.org/10.1016/j.apcatb.2024.124198.
(1)
Dong, S.; Ryu, T.; Oi, C.; Wu, J.; Altvater, N. R.; Hagmann, R.; Alikhani, Z.; Lebrón-Rodríguez, E. A.; Jansen, J. H.; Cecon, V. S.; Curtzwiler, G. W.; Vorst, K. L.; Huber, G. W.; Hermans, I. Catalytic Conversion of Post-Consumer Recycled High-Density Polyethylene Oil over Zn-Impregnated ZSM-5 Catalysts. Chemical Engineering Journal 2024, 482, 148889. https://doi.org/10.1016/j.cej.2024.148889.
(1)
Göltl, F.; Bhandari, S.; Lebrón-Rodríguez, E. A.; Gold, J. I.; Hutton, D. J.; Zones, S. I.; Hermans, I.; Dumesic, J. A.; Mavrikakis, M. Exploring the Impact of Active Site Structure on the Conversion of Methane to Methanol in Cu-Exchanged Zeolites. Angewandte Chemie International Edition 2024, 63 (23), e202403179. https://doi.org/10.1002/anie.202403179.
(1)
Cendejas, M. C.; Paredes Mellone, O. A.; Kurumbail, U.; Zhang, Z.; Jansen, J. H.; Ibrahim, F.; Dong, S.; Vinson, J.; Alexandrova, A. N.; Sokaras, D.; Bare, S. R.; Hermans, I. Tracking Active Phase Behavior on Boron Nitride during the Oxidative Dehydrogenation of Propane Using Operando X-Ray Raman Spectroscopy. J. Am. Chem. Soc. 2023, 145 (47), 25686–25694. https://doi.org/10.1021/jacs.3c08679.
(1)
Agbi, T.; Lo, W.-S.; Baamran, K.; Ryu, T.; Cheung, C.; Rezaei, F.; Hermans, I. 3D-Printed Boron Nitride Catalytic Monoliths for Oxidative Dehydrogenation of Propane. Top Catal 2023, 66 (15), 1152–1160. https://doi.org/10.1007/s11244-023-01819-2.
(1)
Radhakrishnan, S.; Lejaegere, C.; Duerinckx, K.; Lo, W.-S.; Morais, A. F.; Dom, D.; Chandran, C. V.; Hermans, I.; Martens, J. A.; Breynaert, E. Hydrogen Bonding to Oxygen in Siloxane Bonds Drives Liquid Phase Adsorption of Primary Alcohols in High-Silica Zeolites. Mater. Horiz. 2023, 10 (9), 3702–3711. https://doi.org/10.1039/D3MH00888F.
(1)
Zhang, Z.; Hermans, I.; Alexandrova, A. N. Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane. J. Am. Chem. Soc. 2023, 145 (31), 17265–17273. https://doi.org/10.1021/jacs.3c04613.
(1)
Dong, S.; Li, H.; Bloede, I. K.; Al Abdulghani, A. J.; Lebrón-Rodríguez, E. A.; Huber, G. W.; Hermans, I. Catalytic Conversion of Model Compounds of Plastic Pyrolysis Oil over ZSM-5. Applied Catalysis B: Environmental 2023, 324, 122219. https://doi.org/10.1016/j.apcatb.2022.122219.
(1)
Li, H.; Aguirre-Villegas, H. A.; Allen, R. D.; Bai, X.; Benson, C. H.; Beckham, G. T.; Bradshaw, S. L.; Brown, J. L.; Brown, R. C.; Cecon, V. S.; Curley, J. B.; Curtzwiler, G. W.; Dong, S.; Gaddameedi, S.; García, J. E.; Hermans, I.; Kim, M. S.; Ma, J.; Mark, L. O.; Mavrikakis, M.; Olafasakin, O. O.; Osswald, T. A.; Papanikolaou, K. G.; Radhakrishnan, H.; Castillo, M. A. S.; Sánchez-Rivera, K. L.; Tumu, K. N.; Lehn, R. C. V.; Vorst, K. L.; Wright, M. M.; Wu, J.; Zavala, V. M.; Zhou, P.; Huber, G. W. Expanding Plastics Recycling Technologies: Chemical Aspects, Technology Status and Challenges. Green Chem. 2022, 24 (23), 8899–9002. https://doi.org/10.1039/D2GC02588D.
(1)
Dorn, R. W.; Mark, L. O.; Hung, I.; Cendejas, M. C.; Xu, Y.; Gor’kov, P. L.; Mao, W.; Ibrahim, F.; Gan, Z.; Hermans, I.; Rossini, A. J. An Atomistic Picture of Boron Oxide Catalysts for Oxidative Dehydrogenation Revealed by Ultrahigh Field 11B–17O Solid-State NMR Spectroscopy. J. Am. Chem. Soc. 2022, 144 (41), 18766–18771. https://doi.org/10.1021/jacs.2c08237.
(1)
Peeters, E.; Calderon-Ardila, S.; Hermans, I.; Dusselier, M.; Sels, B. F. Toward Industrially Relevant Sn-BETA Zeolites: Synthesis, Activity, Stability, and Regeneration. ACS Catal. 2022, 12 (15), 9559–9569. https://doi.org/10.1021/acscatal.2c02527.
(1)
Göltl, F.; Bhandari, S.; Lebrón-Rodríguez, E. A.; Gold, J. I.; Zones, S. I.; Hermans, I.; Dumesic, J. A.; Mavrikakis, M. Identifying Hydroxylated Copper Dimers in SSZ-13 via UV-Vis-NIR Spectroscopy. Catal. Sci. Technol. 2022, 12 (9), 2744–2748. https://doi.org/10.1039/D2CY00353H.
(1)
Jansen, J. H.; Powell, A. B.; Specht, S. E.; Gerislioglu, S.; Hermans, I. Understanding the Structure and Reactivity of Mixed Titanium(IV) Alkoxide and Tin(II)/(IV) Carboxylates as Esterification Catalysts. ACS Sustainable Chem. Eng. 2022, 10 (7), 2484–2493. https://doi.org/10.1021/acssuschemeng.1c07633.
(1)
Cuello-Penaloza, P. A.; Dastidar, R. G.; Wang, S.-C.; Du, Y.; Lanci, M. P.; Wooler, B.; Kliewer, C. E.; Hermans, I.; Dumesic, J. A.; Huber, G. W. Ethanol to Distillate-Range Molecules Using Cu/MgxAlOy Catalysts with Low Cu Loadings. Applied Catalysis B: Environmental 2022, 304, 120984. https://doi.org/10.1016/j.apcatb.2021.120984.
(1)
Wang, S.-C.; Abdulghani, A. A.; Lebrón-Rodríguez, E. A.; Lo, W.-S.; Zhu, H.; Moini, A.; Petrovic, I.; Prasad, S.; Hermans, I. Quantification of Exchanged Copper Species in Cu-Chabazite Zeolite Using Cryogenic Probe Infrared Spectroscopy. ChemCatChem 2022, 14 (23), e202200725. https://doi.org/10.1002/cctc.202200725.
(1)
Cuello-Penaloza, P.; Krishna, S. H.; De bruyn, M.; Weckhuysen, B. M.; Lebrón-Rodríguez, E. A.; Hermans, I.; Dumesic, J. A.; Huber, G. W. Production of Hexane-1,2,5,6-Tetrol from Biorenewable Levoglucosanol over Pt-WOx/TiO2. ACS Sustainable Chem. Eng. 2021, 9 (48), 16123–16132. https://doi.org/10.1021/acssuschemeng.1c04759.
(1)
Cendejas, M. C.; Dorn, R. W.; McDermott, W. P.; Lebrón-Rodríguez, E. A.; Mark, L. O.; Rossini, A. J.; Hermans, I. Controlled Grafting Synthesis of Silica-Supported Boron for Oxidative Dehydrogenation Catalysis. J. Phys. Chem. C 2021, 125 (23), 12636–12649. https://doi.org/10.1021/acs.jpcc.1c01899.
(1)
Dong, S.; Altvater, N. R.; Mark, L. O.; Hermans, I. Assessment and Comparison of Ordered & Non-Ordered Supported Metal Oxide Catalysts for Upgrading Propane to Propylene. Applied Catalysis A: General 2021, 617, 118121. https://doi.org/10.1016/j.apcata.2021.118121.
(1)
Sánchez-Rivera, K. L.; Zhou, P.; Kim, M. S.; González Chávez, L. D.; Grey, S.; Nelson, K.; Wang, S.-C.; Hermans, I.; Zavala, V. M.; Van Lehn, R. C.; Huber, G. W. Reducing Antisolvent Use in the STRAP Process by Enabling a Temperature-Controlled Polymer Dissolution and Precipitation for the Recycling of Multilayer Plastic Films. ChemSusChem 2021, 14 (19), 4317–4329. https://doi.org/10.1002/cssc.202101128.
(1)
Mark, L. O.; Dorn, R. W.; McDermott, W. P.; Agbi, T. O.; Altvater, N. R.; Jansen, J.; Lebrón-Rodríguez, E. A.; Cendejas, M. C.; Rossini, A. J.; Hermans, I. Highly Selective Carbon-Supported Boron for Oxidative Dehydrogenation of Propane. ChemCatChem 2021, 13 (16), 3611–3618. https://doi.org/10.1002/cctc.202100759.
(1)
Najmi, S.; So, J.; Stavitski, E.; McDermott, W. P.; Lyu, Y.; Burt, S. P.; Hermans, I.; Sholl, D. S.; Sievers, C. In-Situ IR Spectroscopy Study of Reactions of C3 Oxygenates on Heteroatom (Sn, Mo, and W) Doped BEA Zeolites and the Effect of Co-Adsorbed Water. ChemCatChem 2021, 13 (1), 445–458. https://doi.org/10.1002/cctc.202001424.
(1)
Dorn, R. W.; Cendejas, M. C.; Chen, K.; Hung, I.; Altvater, N. R.; McDermott, W. P.; Gan, Z.; Hermans, I.; Rossini, A. J. Structure Determination of Boron-Based Oxidative Dehydrogenation Heterogeneous Catalysts With Ultrahigh Field 35.2 T 11B Solid-State NMR Spectroscopy. ACS Catal. 2020, 10 (23), 13852–13866. https://doi.org/10.1021/acscatal.0c03762.
(1)
McDermott, W. P.; Cendejas, M. C.; Hermans, I. Recent Advances in the Understanding of Boron-Containing Catalysts for the Selective Oxidation of Alkanes to Olefins. Top Catal 2020, 63 (19), 1700–1707. https://doi.org/10.1007/s11244-020-01383-z.
(1)
Zhang, L.; Ball, M. R.; Rivera-Dones, K. R.; Wang, S.; Kuech, T. F.; Huber, G. W.; Hermans, I.; Dumesic, J. A. Synthesis Gas Conversion Over Molybdenum-Based Catalysts Promoted by Transition Metals. ACS Catal. 2020, 10 (1), 365–374. https://doi.org/10.1021/acscatal.9b03968.
(1)
Krishna, S. H.; Zhang, L.; Hermans, I.; Huber, G. W.; Kuech, T. F.; Dumesic, J. A. Rates of Levoglucosanol Hydrogenolysis over Brønsted and Lewis Acid Sites on Platinum Silica-Alumina Catalysts Synthesized by Atomic Layer Deposition. Journal of Catalysis 2020, 389, 111–120. https://doi.org/10.1016/j.jcat.2020.05.025.
(1)
Love, A. M.; Cendejas, M. C.; Hanrahan, M. P.; Carnahan, S. L.; Uchupalanun, P.; Rossini, A. J.; Hermans, I. Understanding the Synthesis of Supported Vanadium Oxide Catalysts Using Chemical Grafting. Chemistry – A European Journal 2020, 26 (5), 1052–1063. https://doi.org/10.1002/chem.201904260.
(1)
Altvater, N. R.; Dorn, R. W.; Cendejas, M. C.; McDermott, W. P.; Thomas, B.; Rossini, A. J.; Hermans, I. B-MWW Zeolite: The Case Against Single-Site Catalysis. Angewandte Chemie International Edition 2020, 59 (16), 6546–6550. https://doi.org/10.1002/anie.201914696.
(1)
Venegas, J. M.; Zhang, Z.; Agbi, T. O.; McDermott, W. P.; Alexandrova, A.; Hermans, I. Why Boron Nitride Is Such a Selective Catalyst for the Oxidative Dehydrogenation of Propane. Angewandte Chemie International Edition 2020, 59 (38), 16527–16535. https://doi.org/10.1002/anie.202003695.
(1)
McDermott, W. P.; Venegas, J.; Hermans, I. Selective Oxidative Cracking of N-Butane to Light Olefins over Hexagonal Boron Nitride with Limited Formation of COx. ChemSusChem 2020, 13 (1), 152–158. https://doi.org/10.1002/cssc.201901663.
(1)
Mark, L. O.; Cendejas, M. C.; Hermans, I. The Use of Heterogeneous Catalysis in the Chemical Valorization of Plastic Waste. ChemSusChem 2020, 13 (22), 5808–5836. https://doi.org/10.1002/cssc.202001905.