”Cu4Cluster Doped Monolayer MoS2for CO Oxidation”

摘要：

The catalytic oxidation of CO molecule on a thermodynamically stable Cu4 cluster doped MoS2 monolayer is investigated by density functional theory(DFT) where the reaction proceeds in a new formation order of COOOCO*(O2*+2CO* → COOOCO*),OCO*(COOOCO* → CO2+OCO*),and CO2(OCO* → CO2) desorption with the corresponding reaction barrier values of 0.220 eV,0.370 eV and 0.119 eV,respectively.Therein,the rate-determining step is the second one.This low barrier indicates high activity of this system where CO oxidation could be realized at room temperature(even lower).As a result,the Cu4 doped MoS2 could be a candidate for CO oxidation with lower cost and higher activity without poisoning and corrosion problems.

作者: 陈志文

作者单位: 吉林大学材料科学与工程学院

会议类型: 国内会议

会议名称: 第八届国际分子模拟与信息技术应用学术会议

会议地点: 大连

会议语种:英文

页码: 1053-1053

在线出版日期: 2016-09-24（万方平台首次上网日期，不代表论文的发表时间）