CO oxidation on unsupported Au55, Ag55, and Au25Ag30 nanoclusters

被引:112
作者
Chang, C. M. [1 ]
Cheng, C. [2 ]
Wei, C. M. [3 ]
机构
[1] Natl Dong Hwa Univ, Dept Phys, Hualien 974, Taiwan
[2] Natl Cheng Kung Univ, Dept Phys, Tainan 701, Taiwan
[3] Acad Sinica, Inst Atom & Mol Sci, Taipei 106, Taiwan
关键词
D O I
10.1063/1.2841364
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 calculations, we demonstrate a catalytic reaction path with activation barriers of less than 0.5 eV for CO oxidation on the neutral and unsupported icosahedral nanoclusters of Au-55, Ag-55, and Au25Ag30. Both CO and O-2 adsorb more strongly on these clusters than on the corresponding bulk surfaces. The reaction path consists of an intermediate involving OOCO complex through which the coadsorption energy of CO and O-2 on these clusters is expected to play an important role in the reaction. Based on the studies for the Au and Ag nanoclusters, a model alloy nanocluster of Au25Ag30 was designed to provide a larger coadsorption energy for CO and O2 and was anticipated to be a better catalyst for CO oxidation from energetic analysis. (C) 2008 American Institute of Physics.
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页数:4
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