MgO(001)表面掺杂金属Au/Pt吸附CO的密度泛函研究  

Theoretical study on the adsorption of CO molecules on MgO-doped Au/Pt atoms by DFT

作　　者：郭惠霞[1] 关志强[2] 席晓华[1] 

机构地区：[1]西北师范大学化学化工学院,甘肃兰州730070 [2]西北师范大学地理与环境科学学院,甘肃兰州730070

出　　处：《计算机与应用化学》2016年第7期741-746,共6页Computers and Applied Chemistry

基　　金：国家自然科学基金(21575115;21327005;21175108);教育部长江学者和创新团体发展计划(Grant No.IRT1283)

摘　　要：采用密度泛函理论DFT/B3LYP方法研究掺杂了Au和Pt原子的MgO(001)表面吸附CO分子的吸附性质,通过对吸附体系几何构型的优化、能量和电子性质等的计算,结果表明,对于MgO(001)完美表面,掺杂Pt原子比Au更容易吸附CO分子;在MgO(001)表面不同氧缺陷位(O_(5c)/O_(4c)/O_(3c)),掺杂了Au和Pt原子后吸附CO分子的能力依次分别为:O_(3c)>O_(5c)>O_(4c)和O_(5c)>O_(3c)>O_(4c),其中掺杂了Pt原子的O_(5c)位吸附能最低。由此可知Pt原子的掺杂及具有氧缺陷的MgO(001)表面,均有利于吸附CO分子。This article is based on the Density Functional Theory （DFT/B3LYP） and studied the adsorption properties of MgO （001） that doping with Au and Pt atoms to adsorb CO molecules. By optimizing the adsorption system of geometry structure and calculating the energy and electronic properties, the results show that for perfect MgO surface, doping Pt atom is more easier than doping Au atom to adsorb CO molecules. On different oxygen vacancy sites （O5c/O4c/O3c） of MgO（001）, the ability of doping with Au atoms and Pt atoms in turns are O3c〉O5c〉O4c and O5c〉O3c〉O4c, the doping of Pt atoms on O5c is the lowest. From the above we know that the doping of Pt atoms and the surface of MgO（001） which have oxygen vacancy sites are all conducive to adsorb CO molecules.

关 键 词：DFT MgO表面 掺杂 缺陷 CO吸附 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]