文献类型：期刊文章

作　　者：卢宁[1] 张文华[1] 武晓君[1,2,3]

机构地区：[1]中国科学技术大学化学与材料科学学院,中国科学院能量转换材料重点实验室,中国科学院纳米卓越中心,合肥230026 [2]中国科学技术大学合肥微尺度物质科学国家实验室,合肥230026 [3]中国科学技术大学量子信息与量子科技前沿协同创新中心,合肥230026

出　　处：《Chinese Journal of Chemical Physics》

基　　金：This work was supported by the National Natural Science Foundation of China （No.21573204, No.21421063, No.21473167, No.51172223）, the Ministry of Science and Technology （2016YFA0200602）, Strategic Priority Research Program of CAS （XDB01020300）, the Fundamental Research Funds for the Central Universities, National Program for Support of Top-notch Young Professional, and the USTCSCC, SCCAS, Tianjin, and Shanghai Supercomputer Centers.

年　　份：2017

卷　　号：30

期　　号：5

起止页码：553-558

语　　种：中文

收录情况：AJ、CAS、CSCD、CSCD2017_2018、INSPEC、JST、RSC、SCIE、SCOPUS、ZGKJHX、普通刊

摘　　要：Fe based oxides are considered as a promising catalyst for the oxygen evolution reaction （OER） due to their low cost and high stability. Here, based on density functional theory calculations, the electrocatalytic behaviors of pure and metal （Ni, Co） doped Fe-terminated Fe2O3（0001） are investigated. The potential-limiting step for OER is determined as the formation of O＊ by dehydrogenating surface hydroxyl and it is suggested that the doping enhances the catalytic activity of Fe2O3（0001） by reducing the free energy change of rate limiting step on doped Ni or Co atom. Especially, the calculated over-potential of Co-doped Fe2O3 （0001） surface is about 0.63 eV on Co site, which is comparable with the theoretical over-potential of 0.56 eV for RuO2.

关 键 词：First-principles calculation Oxygen evolution reaction Fe2O3  

分 类 号：O]