Theoretical study of NO adsorption on gold surfaces

摘要：

　　The activities of neutral,anionic,and cationic Au(111),Au(100),and Au(310) surfaces,as well as an Au adatom on A u(111) surface towards NO adsorption have been studied by performing density functional theory calculations.It was found that the activity of gold increases as the coordination number of the gold atoms decreases,and that the cationic surfaces are generally more active than the neutral and anionic surfaces.The activity of Au surfaces towards NO adsorption is attributable to the presence of low coordinated gold atoms and the concentration of positive charges on the surface.The results may enrich the understanding of NO adsorption on Au surfaces.

关键词： gold surfaces NO adsorption density functional theory

作者: WANG YingYing ZHANG DongJu LIU ChengBu

作者单位: Institute of Theoretical Chemistry, Shandong University, Jinan 250100, China

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 583-588

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）