CO Catalytic Oxidation on Copper-Embedded Graphene

摘要：

　　The catalytic oxidation of CO on Cu-embedded graphene is investigated by DFT.The reaction proceeds via a two-step mechanism of CO + O2 → OOCO → CO2 + O and CO + O → CO2.The energy barriers of the former are 0.25 and 0.54 eV,respectively,while the htter is a process with energetic drop.The high activity of Cu-embedded graphene may be attributed to the electronic resonance among electronic states of CO,O2,and the Cu atom,particularly among Cu-3d,CO-2*,and O2-2π* orbitals.This good catalytic activity opens a new avenue to fabricate carbon-based catalysts for CO oxidation with lower cost and higher activity.

作者: E.H.Song Z.Wen Q.Jiang

作者单位: Key Laboratory of Automobile Materials, Ministry of Education, and Department of Matertials Science and Engineering, Jilin University,Changchun 130022, 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: 88-93

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）