The adsorption properties of Cu and Ni on the ceria(111) surface

摘要：

First-principles electronic structures calculations of the adsorption properties of Cu and Ni on the ceria(111) surface are presented. The adatoms (Cu, Ni) are adsorbed strongly at the hollow site on the CeO2(111) support. Metal induced gap states (MIGS) appear in the O2p-Ce4f gaps and the Cu and Ni adatoms are oxidized to Cu+ and Ni+ mainly by their next nearest neighbor Ce ion, which experiences a conversion of Ce4+→Ce3+. The bonding mechanisms for the Cu-ceria(111) and Ni-ceria(111) systems are proposed.

关键词： Cu Ni ceria adsorption DFT

作者: Zhansheng Lu Zongxian Yang Kersti Hermansson

作者单位: College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan 453007, Chi Materials Chemistry, The Angstrom Laboratory, Uppsala University, Box 538, SE-75121 Uppsala,Sweden

会议类型: 国际会议

会议名称: 2011 International Conference on Advanced Material Research(ICAMR 2011)(2011年先进材料研究国际会议)

会议地点: 重庆

会议语种:英文

页码: 166-171

在线出版日期: 2011-01-21（万方平台首次上网日期，不代表论文的发表时间）