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Reactivity of a gas/metal/metal-oxide three-phase boundary: CO oxidation at the Pt(111)-c(4 x 2)-2CO/alpha-PtO2 phase boundary
Li, W; Hammer, B
Source PublicationCHEMICAL PHYSICS LETTERS
2005-06-20
DOI10.1016/j.cplett.2005.04.064
Volume409Issue:1-3Pages:1-7
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDENSITY-FUNCTIONAL THEORY ; SUM-FREQUENCY GENERATION ; PT(111) SURFACE ; HIGH-PRESSURE ; X-RAY ; TRANSITION ; ADSORPTION ; CATALYSTS ; PREFERENCE ; KINETICS
AbstractWe present a density functional theory study of a chemical reaction at a three-phase boundary. The three phases are the gas phase of the reactants and products, an adsorbate covered metallic catalyst surface phase, and an oxidized catalyst surface phase. Specifically, the CO oxidation reaction is investigated at the Pt(111)-c(4 x 2)-2CO/alpha-PtO2 phase boundary. A number of different structural phase boundary models are considered, and in every case we find special reaction sites showing smaller energy barriers than inside a reference Pt(111)-p(2 x 2)-(O + CO) coadsorption structure. Our results underline the importance of three-phase boundaries in heterogeneous catalysis. (c) 2005 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000229986200001
Citation statistics
Cited Times:45[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139742
Collection中国科学院大连化学物理研究所
Affiliation1.Aarhus Univ, Interdisciplinary Nanosci Ctr, DK-8000 Aarhus, Denmark
2.Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus, Denmark
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Li, W,Hammer, B. Reactivity of a gas/metal/metal-oxide three-phase boundary: CO oxidation at the Pt(111)-c(4 x 2)-2CO/alpha-PtO2 phase boundary[J]. CHEMICAL PHYSICS LETTERS,2005,409(1-3):1-7.
APA Li, W,&Hammer, B.(2005).Reactivity of a gas/metal/metal-oxide three-phase boundary: CO oxidation at the Pt(111)-c(4 x 2)-2CO/alpha-PtO2 phase boundary.CHEMICAL PHYSICS LETTERS,409(1-3),1-7.
MLA Li, W,et al."Reactivity of a gas/metal/metal-oxide three-phase boundary: CO oxidation at the Pt(111)-c(4 x 2)-2CO/alpha-PtO2 phase boundary".CHEMICAL PHYSICS LETTERS 409.1-3(2005):1-7.
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