Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces

被引：239

作者：

Jiang, T. ^{[1
]}

Mowbray, D. J. ^{[1
]}

Dobrin, S. ^{[1
]}

Falsig, H. ^{[1
]}

Hvolbaek, B. ^{[1
]}

Bligaard, T. ^{[1
]}

Norskov, J. K. ^{[1
]}

机构：

[1] Tech Univ Denmark, Ctr Atom Scale Mat Design, Dept Phys, DK-2800 Lyngby, Denmark

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2009年 / 113卷 / 24期

基金：

新加坡国家研究基金会;

关键词：

DENSITY-FUNCTIONAL THEORY; CATALYTIC-OXIDATION; GOLD NANOPARTICLES; CARBON-MONOXIDE; SIZE; ADSORPTION; OXYGEN; REACTIVITY; CLUSTERS; AU(111);

D O I：

10.1021/jp811185g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using density functional theory calculations, we study trends in the CO oxidation activity for different metals and surfaces. Specifically, we show how the activity of (111) close-packed surfaces, (211) stepped surfaces, (532) kinked surfaces, 55 atom cuboctahedral clusters, and 12 atom cluster models changes with the coordination number of atoms at the active sites. This effect is shown to be electronic in nature, as low coordinated metal atoms, which bind reactants most strongly, have the highest energy metal d states.

引用

页码：10548 / 10553

页数：6

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