Theoretical study of CO oxidation on the cationic, neutral, and anionic AuM dimers (M = Pd and Ag)

CHEN Xuan; LU Ruifeng; KAN Erjun; LIU Yuzhen; XIAO Chuanyun; DENG Kaiming

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Theoretical study of CO oxidation on the cationic, neutral, and anionic AuM dimers (M = Pd and Ag)

CHEN Xuan 1,LU Ruifeng 2,KAN Erjun 2,LIU Yuzhen 2,XIAO Chuanyun 2,DENG Kaiming 2 * #

1.College of Sciences, PLA University of Science and Technology, Nanjing 211101

2.School of Science, Nanjing University of Science and Technology, Nanjing 210094

*Correspondence author

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Funding: the Specialized Research Fund for the Doctoral Program of Higher Education of China （No.20103219110032, 20113219110032）, the Natural Science Foundation of Jiangsu Province（No.BK2012394）

Opened online: 7 March 2014

Accepted by: none

Citation: CHEN Xuan,LU Ruifeng,KAN Erjun.Theoretical study of CO oxidation on the cationic, neutral, and anionic AuM dimers (M = Pd and Ag)[OL]. [ 7 March 2014] http://en.paper.edu.cn/en_releasepaper/content/4587737

The CO and O2 adsorption as well as CO oxidation on the cationic, neutral, and anionic AuM dimers (M = Pd and Ag) are studied by carrying out density functional calculations. Our results show that CO and O2 could be more stable on AuPd dimers than on AuAg dimers with corresponding charge state. The reaction is explored along two possible pathways: one involves CO attacking the initial complexes of AuM dimers and O2 in path-1, and the other is related to O2 interacting with the complexes of AuM dimers and CO in path-2. The results show that the reactions of CO oxidation on AuPd- and AuPd prefer path-1, while AuPd+ mediated reaction proceeds along path-2. For AuAg dimers, the two pathways are both viable for AuAg- mediated reactions, while the AuAg and AuAg+ mediated reactions prefer path-2. In addition, the energy barriers of CO oxidation on AuAg- and AuAg+ are lower than that on cationic, neutral, and anionic AuPd dimers. So, both the impurity atom and the charge state have substantial effects on both the catalytic activity and the mechanism of CO oxidation on AuM dimers. Finally, AuAg- may be the most active species due to the lowest barrier involved in the reaction.

Keywords:gold alloy catalysts; CO oxidation; density functional theory

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