A theoretical study of CO adsorption on gold by Htickel theory and density functional theory calculations
A theoretical study of CO adsorption on gold by Htickel theory and density functional theory calculations
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Htickel理论和密度泛函理论计算CO对金的吸附理论研究
DOI：
10.1002/jcc.21913
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
Seiji Takeda
中科院分区：
文献类型：
--
作者：
Keju Sun;Masanori Kohyama;Shingo Tanaka;Seiji Takeda
It is crucial to understand the nature of CO adsorption on gold so as to elucidate the mechanism of low‐temperature CO oxidation on nanogold catalysts. We performed theoretical analysis of CO adsorption on gold by using Hückel theory and density functional theory (DFT) calculations. Hückel theory indicates that CO adsorption on gold is dominated by the electron distribution at the Au atom, which is greatly affected by neighboring Au atoms, coadsorbed or doping species. The increase of σ‐bonding electrons should weaken the CO adsorption, while the increase of π‐electrons should strengthen the adsorption. DFT calculations proved this prediction quantitatively for various systems, including CO adsorption on a Au(100)‐hex surface with locally varying subsurface configurations and CO coadsorption with acceptor or donor species. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
