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 be...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.展开更多
基金supported by the National Natural Science Foundation of China(21222301,21528303,21603234,21771186,21171170,and 21601193)the National Basic Research Program of China(2013CB934302)+1 种基金the Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology(2014FXCX002)the CAS/SAFEA International Partnership Program for Creative Research Teams~~
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.
文摘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.
基金supported by the National Key Research and Development Program of China(2018YFA0208702)the National Natural Science Foundation of China(No.22025304 and No.22033007)Guozhen Zhang is grateful for the start-up funding of University of Science and Technology of China.The numerical calculations in this work have been done in the Supercomputing Center of University of Science and Technology of China.
