文献类型：期刊文献

中文题名：Coadsorption of gold with chlorine on CeO_2(111) surfaces:A first principles study

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

作者：Lu Zhan-Sheng[1];He Bing-Ling[2];Ma Dong-Wei[3];Yang Zong-Xian[1]

第一作者：Lu Zhan-Sheng

通讯作者：Yang, ZX[1]

机构：[1]Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang 453007, Peoples R China;[2]Xinxiang Univ, Dept Phys & Elect Engn, Xinxiang 453003, Peoples R China;[3]Anyang Normal Univ, Sch Phys, Anyang 455000, Peoples R China

第一机构：Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang 453007, Peoples R China

通讯机构：[1]corresponding author), Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang 453007, Peoples R China.

年份：2015

卷号：0

期号：2

中文期刊名：中国物理B：英文版

外文期刊名：CHINESE PHYSICS B

收录：CSTPCD;;EI(收录号：20150700519331);Scopus(收录号：2-s2.0-84922495934);WOS:【SCI-EXPANDED(收录号:WOS:000350829700058)】；CSCD:【CSCD2015_2016】；

基金：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.

语种：英文

中文关键词：表面增强;吸附金;第一原理;氧化铈;氯气;部分还原;化学计量;催化剂

外文关键词：Au adsorption; chlorine; CeO2 (111); first principles study

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 CeO_2(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 CeO_2(111) surface;while on the partially reduced CeO_2(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 CeO_2(111) surface can affect the Au adsorption thus the activity of the Au/CeO_2 catalyst.
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.