铜表面一氧化碳吸附的ab initio研究  

Ab initio Study of CO Absorption on Copper Surfaces

作　　者：方志刚[1] 王娟[2] 

机构地区：[1]鞍山钢铁学院应用化学系 [2]鞍山钢铁学院分析测试中心

出　　处：《鞍山钢铁学院学报》1997年第5期31-33,共3页Journal of Anshan Institute of Iron and Steel Technology

摘　　要：用abinitio计算Cun-CO（n=l，2），考虑TCO与Cu2结合的端位（A）和桥位（B）两种构型，把计算的结果同实验数据比较，得到在铜表面的桥位吸附有利于CO的活化的结论。Ah initio calculations were performed for the complexes Cun -- CO2 with n = 1, 2. Twogeometries were considered for Cu2--CO:one with the ligand bonded to a single copper atom(A ), and the other with the ligand bonded to both copper atoms (B ). The calculationresults were compared with the experiments, and the conclusion that the bridge siteadsorption is advantageous to activate CO was obtained.

关 键 词：结合能 布居数 振动频率 键级 

分 类 号：O614.121[理学—无机化学]