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题名: 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
作者: Li, W;  Hammer, B
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2005-06-20
DOI: 10.1016/j.cplett.2005.04.064
卷: 409, 期:1-3, 页:1-7
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: We 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.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  SUM-FREQUENCY GENERATION ;  PT(111) SURFACE ;  HIGH-PRESSURE ;  X-RAY ;  TRANSITION ;  ADSORPTION ;  CATALYSTS ;  PREFERENCE ;  KINETICS
语种: 英语
WOS记录号: WOS:000229986200001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139742
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.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:
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.
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