A DFT Study on Electronic Structures and Catalysis of Ag12O6/VAg(111) for Ethylene Epozidation

摘要：

The electronic structure characteristics of P(4×4) or Ag12O6/Ag(111) ovcrlayer structure and its catalysis for ethylene epoxidation are determined using Density Functional Theory (DFT). The adsorption characteristic of ethylene is obtained according to the partial density of state (PDOS) of Ag12O6/Ag(111) overlayer. Moreover, the relative energetic diagrams for the ethylene oxidation process at different adsorption sites are determined using linear synchronous transit/quadratic synchronous transit (LST/QST) tools in DMOL3 code, which show reaction mechanisms and associated barriers for the complete catalytic cycle of conversion of ethylene to ethylene epoxide.

作者: W.Gao M.Zhao Q.Jiang

作者单位: Key Laboratory of Automobile Materials (Jilin University), Ministry of Education, and Department of Materials Science and Engineering, Jilin University, Changchun 130022, China

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 1205-1209

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）