DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Hyun-You | ko |
dc.contributor.author | Kim, Da-Hye | ko |
dc.contributor.author | Ryu, Ji-Hoon | ko |
dc.contributor.author | Lee, Hyuck-Mo | ko |
dc.date.accessioned | 2013-03-09T03:21:27Z | - |
dc.date.available | 2013-03-09T03:21:27Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2009-09 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY C, v.113, no.35, pp.15559 - 15564 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/10203/95232 | - |
dc.description.abstract | Density functional theory calculations and a modified reaction model confirm that the initial high CO oxidation reactivity of a 13Ag-Ih nanoparticle from an icosahedron (Ih) structure is immediately diminished as the nanoparticle is transformed to an amorphous state by a reaction-driven structural change. The adsorption of O(2) and the formation of a four-center intermediate metastable state from coadsorbed CO and O(2) Positively charge the 13Ag-Ih nanoparticle, and the repulsive force between the Ag atoms causes the reaction-driven structural change of the 13Ag-Ih nanoparticle. When one central Ag atom is substituted with a solute atom, a core-shell type of 12Ag-1X-Ih (X = Pd, Pt, Au, Ni, or Cu) bimetallic nanoparticle is stabilized. Among them, we propose the 12Ag-1Pd nanoparticle as a robust and reactive Ag-based bimetallic nanoparticle for CO oxidation. The results show that the structural fluxionality accounts for the catalytic activity of small nanoparticles. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | SYNCHRONOUS-TRANSIT METHOD | - |
dc.subject | CATALYTICALLY ACTIVE GOLD | - |
dc.subject | STRUCTURAL-PROPERTIES | - |
dc.subject | BIMETALLIC CLUSTERS | - |
dc.subject | CARBON-MONOXIDE | - |
dc.subject | 1ST PRINCIPLES | - |
dc.subject | OXIDATION | - |
dc.subject | NANOCLUSTERS | - |
dc.subject | CATALYSTS | - |
dc.title | Design of Robust and Reactive Nanoparticles with Atomic Precision: 13Ag-Ih and 12Ag-1X (X = Pd, Pt, Au, Ni, or Cu) Core-Shell Nanoparticles | - |
dc.type | Article | - |
dc.identifier.wosid | 000269252500015 | - |
dc.identifier.scopusid | 2-s2.0-70149120610 | - |
dc.type.rims | ART | - |
dc.citation.volume | 113 | - |
dc.citation.issue | 35 | - |
dc.citation.beginningpage | 15559 | - |
dc.citation.endingpage | 15564 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY C | - |
dc.identifier.doi | 10.1021/jp905047h | - |
dc.contributor.localauthor | Lee, Hyuck-Mo | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | SYNCHRONOUS-TRANSIT METHOD | - |
dc.subject.keywordPlus | CATALYTICALLY ACTIVE GOLD | - |
dc.subject.keywordPlus | STRUCTURAL-PROPERTIES | - |
dc.subject.keywordPlus | BIMETALLIC CLUSTERS | - |
dc.subject.keywordPlus | CARBON-MONOXIDE | - |
dc.subject.keywordPlus | 1ST PRINCIPLES | - |
dc.subject.keywordPlus | OXIDATION | - |
dc.subject.keywordPlus | NANOCLUSTERS | - |
dc.subject.keywordPlus | CATALYSTS | - |
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