文献类型：期刊文献

英文题名：A density functional theory study of hydrogen dissociation and diffusion at the perimeter sites of Au/TiO₂

作者：Yang, Bo[1,2];Cao, Xiao-Ming[1,2,3];Gong, Xue-Qing[1,2];Hu, P.[1,2,3]

机构：[1]E China Univ Sci & Technol, Ctr Computat Chem, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, Res Inst Ind Catalysis, Shanghai 200237, Peoples R China;[3]Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland

年份：2012

卷号：14

期号：11

起止页码：3741

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000300572800004)】；

基金：The authors thank the National Basic Research Program (2011CB808505, 2010CB732300) and National Natural Science Foundation of China (21073060) for financial support. X. Q. G thanks The Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning for support. P. H. thanks the Chinese Government for the program of "Thousands Talents".

语种：英文

摘要：Reactivity of supported gold catalysts is a hot topic in catalysis for many years. This communication reports an investigation on the dissociation of molecular hydrogen at the perimeter sites of Au/TiO2 and the spillover of hydrogen atoms from the gold to the support using density functional theory calculations. It is found that the heterolytic dissociation is favoured in comparison with homolytic dissociation of molecular hydrogen at the perimeter sites. However, the surface oxygen of the rutile TiO2(110) surface at these sites can be readily passivated by the formed OH, suggesting that further dissociation of molecular hydrogen may occur at pure gold sites.