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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
刊名CHEMICAL PHYSICS LETTERS
2005-06-20
DOI10.1016/j.cplett.2005.04.064
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
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; SUM-FREQUENCY GENERATION ; PT(111) SURFACE ; HIGH-PRESSURE ; X-RAY ; TRANSITION ; ADSORPTION ; CATALYSTS ; PREFERENCE ; KINETICS
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.
语种英语
WOS记录号WOS:000229986200001
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139742
专题中国科学院大连化学物理研究所
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
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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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