文献类型：期刊文献

英文题名：Au on (111) and (110) surfaces of CeO₂:: A density-functional theory study

作者：Chen, Ying[1];Hu, P.[1];Lee, Ming-Hsien[2];Wang, Haifeng[3]

机构：[1]Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland;[2]Tamkang Univ, Dept Phys, Tamsui 25137, Taiwan;[3]E China Univ Sci & Technol, Res Inst Ind Catalysis, Lab Adv Mat, Shanghai 200237, Peoples R China

年份：2008

卷号：602

期号：10

起止页码：1736

外文期刊名：SURFACE SCIENCE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000256815900004)】；

语种：英文

外文关键词：density functional theory; gold; DFT plus U; Ce vacancy; O vacancy; CeO2(111); CeO2(010)

摘要：The atomic structures of gold supported on (111) and (110) surfaces of CeO2 have been studied using density-functional theory calculations. A single Au atom is placed on three adsorption sites on the surfaces; the stoichiometric surfaces, an oxygen vacancy and a Ce-vacancy. It is found that (i) the Au adsorption energies are in the following order: E-ad(Ce-vacancy) > E-ad(O-vacancy) > E-ad(stoichiometric surface); and (ii) the Au atom adsorption on the Ce-vacancy activates O atoms nearby. One 0 atom is less stable than that in O-2 in the gas phase and another O atom is much easier to remove compared to that of the stoichiometric surfaces. These results suggest that the Au adsorption on Ce-vacancies not only creates an O-vacancy but also activates an O atom nearby. This provides a piece of direct evidence that Au adsorption on a Ce-vacancy may be responsible for some unique catalytic properties of Au/CeO2. (C) 2008 Elsevier B.V. All rights reserved.