DFT+U Study on the Copper Atom Adsorption on the Fe3O4 (111) Surface

• 作 者: PengyanXue ZhaomingFu ZongxianYang
• 机 构: College of Physics and Electronic Engineering,Henan Normal University,Xinxiang,Henan 453007,People'
• 出 处: 中国物理学会2013年秋季学术会议
• 发表日期: 2013年11期
• 关键词: Cu Fe3O4 DFT WGS catalyst

　　The DFT+U method was applied to studied the adsorption of single Cu atom and small Cu cluster on the six terminations of the Fe3O4(111)surface for understanding the mechanism of the copper in promoting the catalytic activity of iron oxide catalyst in WGS reaction.