Journal Title
Title of Journal: J Mol Model
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Abbravation: Journal of Molecular Modeling
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Publisher
Springer Berlin Heidelberg
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Authors: Xuan Chen RuiFeng Lu ErJun Kan YuZhen Liu ChuanYun Xiao KaiMing Deng
Publish Date: 2014/06/05
Volume: 20, Issue: 6, Pages: 2313-
Abstract
The CO and O2 adsorption as well as CO oxidation on cationic neutral and anionic AuM dimers M = Pd Ag are studied by density functional calculations Our results show that CO and O2 are adsorbed more stably on AuPd dimers than on AuAg dimers with corresponding charge state O2 is favorable to be adsorbed on Pd atom in AuPd+ AuPd and AuPd− dimers CO is adsorbed on Pd in AuPd and AuPd− while it is favorable to be adsorbed on Au in AuPd+ For AuAg dimers O2 is adsorbed on Ag in AuAg and AuAg− and it is adsorbed on Au in AuAg+ CO is adsorbed on Ag in AuPd− while it is adsorbed on Au in AuAg and AuAg+ The CO oxidation reaction is explored along two possible pathways path1 involves CO attacking the initial complexes of AuM dimers and O2 and path2 is related to O2 interacting with the complexes of AuM dimers and CO The charge state of AuM dimers has a substantial effect on CO oxidation The reaction on AuPd− prefers path1 and AuPd+ mediated reaction proceeds along path2 while CO oxidation on AuPd is difficult along both paths For AuAg both pathways are viable for AuAg− mediated reactions while AuAg and AuAg+ mediated reactions prefer path2 Moreover the energy barriers of CO oxidation on neutral AuAg is comparable with those on AuPd in all charge states while the energy barriers for AuAg− and AuAg+ are considerably lower than those for all AuPd dimmers indicating the impurity atom also plays a significant role in the catalytic activity Furthermore AuAg− is proposed to be the most active species due to the lowest barrier involved in the reactionThis work is partially supported by the Fundamental Research Funds for the Central Universities No 30920140111008 30920140132037 Specialized Research Fund for the Doctoral Program of Higher Education of China No 20103219110032 20113219110032 Natural Science Foundation of Jiangsu Province No BK2012394 and National Natural Science Foundation of China No 11304394 11174150 11374160 21373113
Keywords:
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