文献类型：期刊文献

英文题名：A density functional theory study of small Au nanoparticles at CeO₂ surfaces

作者：Zhu, Wen-Jun[1];Zhang, Jie[1];Gong, Xue-Qing[1];Lu, Guanzhong[1]

机构：[1]E China Univ Sci & Technol, Res Inst Ind Catalysis, Labs Adv Mat, Shanghai 200237, Peoples R China

年份：2011

卷号：165

期号：1

起止页码：19

外文期刊名：CATALYSIS TODAY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000289789800004)】；

基金：The authors thank financial support from National Basic Research Program (2010CB732300), National Natural Science Foundation (21073060) of China and Shanghai Rising-Star Program (09QA1401300).

语种：英文

外文关键词：DFT plus U; CeO2; Gold catalysis; Three way catalysis; O-2 adsorption

摘要：Density functional theory calculations corrected for on-site Coulomb interactions (DFT + U) have been performed to study supported rare earth catalysts with small Au nanoclusters (Au trimer, Au-3) adsorbed at CeO2 surfaces. The interaction of Au-3 with all the three major facets of crystalline CeO2, namely CeO2(1 1 1), (1 1 0) and (1 0 0), were systematically investigated. The results showed that Au-3 can adsorb rather strongly at the surfaces (E-ads > 3 eV), and partially reduce the CeO2 support by filling the originally empty 4f orbital of one surface Ce with an electron. Moreover, corresponding to different configurations of surface relaxation caused by Au-3 adsorption, the localized 4f electron can occur at different surface Ce near the Au-3 at each surface. By calculating adsorption of O-2, we also showed that only the surface Ce at Au-3/CeO2(1 1 0) are capable of strongly holding and activating the O-2. (c) 2010 Elsevier B.V. All rights reserved.