A catalytic role of surface silanol groups in CO2 capture on the amine-anchored silica support

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dc.contributor.authorCho, Mosesko
dc.contributor.authorPark, Joonhoko
dc.contributor.authorYavuz, Cafer Tko
dc.contributor.authorJung, Yousungko
dc.date.accessioned2018-06-16T07:37:32Z-
dc.date.available2018-06-16T07:37:32Z-
dc.date.created2018-06-11-
dc.date.created2018-06-11-
dc.date.issued2018-05-
dc.identifier.citationPHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.20, no.17, pp.12149 - 12156-
dc.identifier.issn1463-9076-
dc.identifier.urihttp://hdl.handle.net/10203/242545-
dc.description.abstractA new mechanism of CO2 capture on the amine-functionalized silica support is demonstrated using density functional theory calculations, in which the silica surface not only acts as a support to anchor amines, but also can actively participate in the CO2 capture process through a facile proton transfer reaction with the amine groups. The surface-mediated proton transfer mechanism in forming a carbamate-ammonium product has lower kinetic barrier (8.1 kcal mol (-1)) than the generally accepted intermolecular mechanism (12.7 kcal mol(-1)) under dry conditions, and comparable to that of the water-assisted intermolecular mechanism (6.0 kcal mol(-1)) under humid conditions. These findings suggest that the CO2 adsorption on the amine-anchored silica surface would mostly occur via the rate-determining proton transfer step that is catalyzed by the surface silanol groups.-
dc.languageEnglish-
dc.publisherROYAL SOC CHEMISTRY-
dc.subjectMETAL-ORGANIC FRAMEWORKS-
dc.subjectDENSITY-FUNCTIONAL THEORY-
dc.subjectCARBON-DIOXIDE CAPTURE-
dc.subjectMESOPOROUS SILICA-
dc.subjectAB-INITIO-
dc.subjectALDOL CONDENSATION-
dc.subjectGRAFTED SBA-15-
dc.subjectADSORBED CO2-
dc.subjectADSORPTION-
dc.subjectMONOETHANOLAMINE-
dc.titleA catalytic role of surface silanol groups in CO2 capture on the amine-anchored silica support-
dc.typeArticle-
dc.identifier.wosid000431824000069-
dc.identifier.scopusid2-s2.0-85046639780-
dc.type.rimsART-
dc.citation.volume20-
dc.citation.issue17-
dc.citation.beginningpage12149-
dc.citation.endingpage12156-
dc.citation.publicationnamePHYSICAL CHEMISTRY CHEMICAL PHYSICS-
dc.identifier.doi10.1039/c7cp07973g-
dc.contributor.localauthorPark, Joonho-
dc.contributor.localauthorYavuz, Cafer T-
dc.contributor.localauthorJung, Yousung-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
dc.subject.keywordPlusMETAL-ORGANIC FRAMEWORKS-
dc.subject.keywordPlusDENSITY-FUNCTIONAL THEORY-
dc.subject.keywordPlusCARBON-DIOXIDE CAPTURE-
dc.subject.keywordPlusMESOPOROUS SILICA-
dc.subject.keywordPlusAB-INITIO-
dc.subject.keywordPlusALDOL CONDENSATION-
dc.subject.keywordPlusGRAFTED SBA-15-
dc.subject.keywordPlusADSORBED CO2-
dc.subject.keywordPlusADSORPTION-
dc.subject.keywordPlusMONOETHANOLAMINE-
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