Catalytic Reduction of SO2 by CO over Pt/Aum(CO)n: A First-Principles Investigation

摘要：

　　The catalytic activities, to the reduction of SO2 by CO, of clusters PtlAum (l + m =2) with or without preadsorbing CO molecules are investigated using first-principles density functional theory.We find that the PtAu(CO)n (n=1-3) clusters show more excellent catalytic properties than either pure metallic catalysts.Preadsorption of CO to the catalysts could effectively avoid platinum-based catalyst sulfur poisoning;as more CO molecules preadsorbed to the catalysts, the energy barriers for the carbonyl sulfide (COS) molecule”s desorption from the catalyst are remarkably decreased.We propose an ideal catalytic cycle to simultaneously get rid of SO2 and CO over the catalysts PtAu(CO)3.

作者: Guo-Ping Gao Shi-Hao Wei Xiang-Mei Duan

作者单位: Department of Physics,Faculty of Science,Ningbo University,Ningbo-315211,People”s Republic of China

会议类型: 国内会议

会议名称: 第七届国际分子模拟与信息技术应用学术会议

会议地点: 苏州

会议语种:英文

页码: 315-319

在线出版日期: 2014-10-26（万方平台首次上网日期，不代表论文的发表时间）