A Theoretical Study of CO Adsorption on Gold by Huckel Theory and Density Functional Theory Calculations

被引：12

作者：

Sun, Keju ^{[1
]}

Kohyama, Masanori ^{[1
]}

Tanaka, Shingo ^{[1
]}

Takeda, Seiji ^{[2
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Res Inst Ubiquitous Energy Devices, Osaka 5638577, Japan

[2] Osaka Univ, Inst Sci & Ind Res, Osaka 5670047, Japan

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2011年 / 32卷 / 15期

关键词：

CO adsorption; gold; Huckel theory; DFT calculations; OXIDATION; AU; NANOPARTICLES; SPECTROSCOPY; FREQUENCY; CATALYSIS; SURFACES; PT(111); NO2;

D O I：

10.1002/jcc.21913

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 Huckel theory and density functional theory (DFT) calculations. Huckel 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 sigma-bonding electrons should weaken the CO adsorption, while the increase of pi-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. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 3276-3282, 2011

引用

页码：3276 / 3282

页数：7

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