DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Hyun You | ko |
dc.contributor.author | Lee, HyuckMo | ko |
dc.contributor.author | Park, Jung-Nam | ko |
dc.date.accessioned | 2013-03-09T02:08:05Z | - |
dc.date.available | 2013-03-09T02:08:05Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2010-04 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY C, v.114, no.15, pp.7128 - 7131 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/10203/95078 | - |
dc.description.abstract | We scrutinized the reaction mechanism of CO2 methanation catalyzed by a Pd-MgO/SiO2 catalyst. Density functional theory studies showed that MgO and Pd nanoparticles play completely different roles. We found that MgO initiates the reaction by binding a CO2 molecule, forming a magnesium carbonate species on the surface, and that a supply of atomic H is essential for further hydrogenation of magnesium carbonate to methane. A CO(2)temperature-programmed desorption study gives credence to our findings on the role of MgO. Our results confirm the bifunctional mechanism of CO2 methanation by a Pd-MgO/SiO2 catalyst. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | INITIO MOLECULAR-DYNAMICS | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | TOTAL-ENERGY CALCULATIONS | - |
dc.subject | WAVE BASIS-SET | - |
dc.subject | H-2 DISSOCIATION | - |
dc.subject | CHEMICAL CONVERSION | - |
dc.subject | CARBON-DIOXIDE | - |
dc.subject | CAPTURE | - |
dc.subject | SURFACE | - |
dc.subject | ADSORPTION | - |
dc.title | Bifunctional Mechanism of CO2 Methanation on Pd-MgO/SiO2 Catalyst: Independent Roles of MgO and Pd on CO2 Methanation | - |
dc.type | Article | - |
dc.identifier.wosid | 000276562500035 | - |
dc.identifier.scopusid | 2-s2.0-77951137992 | - |
dc.type.rims | ART | - |
dc.citation.volume | 114 | - |
dc.citation.issue | 15 | - |
dc.citation.beginningpage | 7128 | - |
dc.citation.endingpage | 7131 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY C | - |
dc.identifier.doi | 10.1021/jp100938v | - |
dc.contributor.localauthor | Lee, HyuckMo | - |
dc.contributor.nonIdAuthor | Park, Jung-Nam | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | INITIO MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | WAVE BASIS-SET | - |
dc.subject.keywordPlus | H-2 DISSOCIATION | - |
dc.subject.keywordPlus | CHEMICAL CONVERSION | - |
dc.subject.keywordPlus | CARBON-DIOXIDE | - |
dc.subject.keywordPlus | CAPTURE | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordPlus | ADSORPTION | - |
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