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Enhanced Water Oxidation Activity on Ni, Co-Doped Fe2O3 (0001) Surface
Ning Lu,Wen-hua Zhang,Xiao-jun Wu*
Author NameAffiliationE-mail
Ning Lu CAS Key Laboratory of Materials for Energy Conversion, School of Chemistry and Materials Sciences, and CAS Center for Excellence in Nanoscience, University of Science and Technology of China, Hefei 230026, China  
Wen-hua Zhang CAS Key Laboratory of Materials for Energy Conversion, School of Chemistry and Materials Sciences, and CAS Center for Excellence in Nanoscience, University of Science and Technology of China, Hefei 230026, China;Synergetic Innovation of Quantum Information & Quantum Technology, University of Science and Technology of China, Hefei 230026, China  
Xiao-jun Wu* CAS Key Laboratory of Materials for Energy Conversion, School of Chemistry and Materials Sciences, and CAS Center for Excellence in Nanoscience, University of Science and Technology of China, Hefei 230026, China;Hefei National Laboratory of Physical Sciences at the Microscale, University of Science and Tech-nology of China, Hefei 230026, China;Synergetic Innovation of Quantum Information & Quantum Technology, University of Science and Technology of China, Hefei 230026, China xjwu@ustc.edu.cn 
Abstract:
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.
Key words:  First-principles calculation  Oxygen evolution reaction  Fe2O3
FundProject: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.
Ni与Co掺杂Fe2O3(0001)表面增强析氧反应活性
卢宁,张文华,武晓君*
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DOI:10.1063/1674-0068/30/cjcp1705090
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