DC Field | Value | Language |
---|---|---|
dc.contributor.author | Cho, Moses | ko |
dc.contributor.author | Park, Joonho | ko |
dc.contributor.author | Yavuz, Cafer T | ko |
dc.contributor.author | Jung, Yousung | ko |
dc.date.accessioned | 2018-06-16T07:37:32Z | - |
dc.date.available | 2018-06-16T07:37:32Z | - |
dc.date.created | 2018-06-11 | - |
dc.date.created | 2018-06-11 | - |
dc.date.issued | 2018-05 | - |
dc.identifier.citation | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.20, no.17, pp.12149 - 12156 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/10203/242545 | - |
dc.description.abstract | A 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.language | English | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.subject | METAL-ORGANIC FRAMEWORKS | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | CARBON-DIOXIDE CAPTURE | - |
dc.subject | MESOPOROUS SILICA | - |
dc.subject | AB-INITIO | - |
dc.subject | ALDOL CONDENSATION | - |
dc.subject | GRAFTED SBA-15 | - |
dc.subject | ADSORBED CO2 | - |
dc.subject | ADSORPTION | - |
dc.subject | MONOETHANOLAMINE | - |
dc.title | A catalytic role of surface silanol groups in CO2 capture on the amine-anchored silica support | - |
dc.type | Article | - |
dc.identifier.wosid | 000431824000069 | - |
dc.identifier.scopusid | 2-s2.0-85046639780 | - |
dc.type.rims | ART | - |
dc.citation.volume | 20 | - |
dc.citation.issue | 17 | - |
dc.citation.beginningpage | 12149 | - |
dc.citation.endingpage | 12156 | - |
dc.citation.publicationname | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1039/c7cp07973g | - |
dc.contributor.localauthor | Park, Joonho | - |
dc.contributor.localauthor | Yavuz, Cafer T | - |
dc.contributor.localauthor | Jung, Yousung | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | METAL-ORGANIC FRAMEWORKS | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | CARBON-DIOXIDE CAPTURE | - |
dc.subject.keywordPlus | MESOPOROUS SILICA | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | ALDOL CONDENSATION | - |
dc.subject.keywordPlus | GRAFTED SBA-15 | - |
dc.subject.keywordPlus | ADSORBED CO2 | - |
dc.subject.keywordPlus | ADSORPTION | - |
dc.subject.keywordPlus | MONOETHANOLAMINE | - |
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