DFT study of difference caused by catalyst supports in Pt and Pd catalysis of oxygen reduction reaction

摘要：

Based on an experimental phenomenon that catalytic activity of Pt and Pd for oxygen reduction reaction (ORR) changes with catalyst supports from C to TiO2, density function theory (DFT) was used to elucidate the cause behind the difference in catalysis caused by catalyst supports.First, factors closely associated with the first electron transfer of the ORR were assessed in the light of quantum chemistry.

作者: LI Li WEI ZiDong ZHANG Yi QI XueQiang XIA MeiRong ZHANG Jie SHAO ZhiGang SUN CaiXin

作者单位: State Key Laboratory of Power Transmission Equipment & System Security and New Technology,Chongqing State Key Laboratory of Power Transmission Equipment & System Security and New Technology,Chongqing School of Chemistry and Chemical Engineering,Chongqing University,Chongqing 400044,China School of Material Science and Engineering,Chongqing University,Chongqing 400044,China;School of Che School of Material Science and Engineering,Chongqing University,Chongqing 400044,China Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,China State Key Laboratory of Power Transmission Equipment & System Security and New Technology,Chongqing

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: 147-154

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）