Coadsorption of gold with chlorine on CeO2 (111) surfaces: A first principles study

doi:10.1088/1674-1056/24/2/026801

›› 2015, Vol. 24 ›› Issue (2): 26801-026801.doi: 10.1088/1674-1056/24/2/026801

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Coadsorption of gold with chlorine on CeO₂ (111) surfaces: A first principles study

路战胜^a, 赫丙玲^b, 马东伟^c, 杨宗献^a

a College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China;
b Department of Physics and Electronic Engineering, Xinxiang University, Xinxiang 453003, China;
c School of Physics, Anyang Normal University, Anyang 455000, China

收稿日期:2014-04-14 修回日期:2014-08-23 出版日期:2015-02-05 发布日期:2015-02-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11174070, 51401078, and 11147006), the China Postdoctoral Science Foundation (Grant No. 2012M521399), the Postdoctoral Research Sponsorship in Henan Province, China (Grant No. 2011038), and the Foundation for the Key Young Teachers of Henan Normal University and Start-up Foundation for Doctors of Henan Normal University, China.

Coadsorption of gold with chlorine on CeO₂ (111) surfaces: A first principles study

Lu Zhan-Sheng (路战胜)^a, He Bing-Ling (赫丙玲)^b, Ma Dong-Wei (马东伟)^c, Yang Zong-Xian (杨宗献)^a

a College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China;
b Department of Physics and Electronic Engineering, Xinxiang University, Xinxiang 453003, China;
c School of Physics, Anyang Normal University, Anyang 455000, China

Received:2014-04-14 Revised:2014-08-23 Online:2015-02-05 Published:2015-02-05
Contact: Yang Zong-Xian E-mail:yzx@henannu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11174070, 51401078, and 11147006), the China Postdoctoral Science Foundation (Grant No. 2012M521399), the Postdoctoral Research Sponsorship in Henan Province, China (Grant No. 2011038), and the Foundation for the Key Young Teachers of Henan Normal University and Start-up Foundation for Doctors of Henan Normal University, China.

摘要/Abstract

摘要： To investigate the effects of chlorine on the Au/ceria catalysts, the adsorption of gold or chlorine and their coadsorpiton on the stoichiometric and partially reduced CeO₂ (111) surfaces are studied from the first principles. It is found that the adsorption of Au is significantly enhanced by the chlorine preadsorption on the stoichiometric CeO₂ (111) surface; while on the partially reduced CeO₂ (111) surface, the preadsorbed chlorine inhabits the oxygen vacancy (which is the preferred adsorption site for gold), leading to a CeOCl phase and the dramatical weakening of the Au adsorption. Therefore, chlorine on the CeO₂ (111) surface can affect the Au adsorption thus the activity of the Au/CeO₂ catalyst.

关键词: Au adsorption, chlorine, CeO₂ (111), first principles study

Abstract: To investigate the effects of chlorine on the Au/ceria catalysts, the adsorption of gold or chlorine and their coadsorpiton on the stoichiometric and partially reduced CeO₂ (111) surfaces are studied from the first principles. It is found that the adsorption of Au is significantly enhanced by the chlorine preadsorption on the stoichiometric CeO₂ (111) surface; while on the partially reduced CeO₂ (111) surface, the preadsorbed chlorine inhabits the oxygen vacancy (which is the preferred adsorption site for gold), leading to a CeOCl phase and the dramatical weakening of the Au adsorption. Therefore, chlorine on the CeO₂ (111) surface can affect the Au adsorption thus the activity of the Au/CeO₂ catalyst.

Key words: Au adsorption, chlorine, CeO₂ (111), first principles study

中图分类号: (Solid surfaces and solid-solid interfaces: structure and energetics)

68.35.-p

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations) 71.20.-b (Electron density of states and band structure of crystalline solids)

路战胜, 赫丙玲, 马东伟, 杨宗献. Coadsorption of gold with chlorine on CeO₂ (111) surfaces: A first principles study[J]. , 2015, 24(2): 26801-026801.

Lu Zhan-Sheng (路战胜), He Bing-Ling (赫丙玲), Ma Dong-Wei (马东伟), Yang Zong-Xian (杨宗献). Coadsorption of gold with chlorine on CeO₂ (111) surfaces: A first principles study[J]. Chin. Phys. B, 2015, 24(2): 26801-026801.

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Coadsorption of gold with chlorine on CeO₂ (111) surfaces: A first principles study

Coadsorption of gold with chlorine on CeO₂ (111) surfaces: A first principles study

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