Analysis of different oxygen species on Cu2O(111) surface by DFT calculations
作者单位：Institute of Catalysis for Energy and EnvironmentCollege of Chemistry and Chemical EngineeringShenyang Normal University College of ChemistryNankai University
会议名称：《第十一届全国环境催化与环境材料学术会议》
会议日期：2018年
学科分类：07[理学] 0703[理学-化学] 070301[理学-无机化学]
基 金：National Natural Science Foundation of China(Grants No.2142100 91545106 21773123)
关 键 词：Cuprous oxide（111） Oxygen species HOMO DFT calculations
摘 要：The HOMO distributions for the lattice oxygen (O), absorbed atomic oxygen (O*), and absorbed molecular oxygen (O*) on CuO(111) surface calculated through the magnetization density are shown in Fig. 1. It is well known that the Olattice in stoichiometric CuO(111) bulk represents O, and can be expressed in Fig. 1a with no single electron in atomic orbitals. Fig. 1b shows a single electron in p atomic orbitals of the O*with the Bader charges of around-0.8|e|,