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Enhanced Water Oxidation Activity on Ni, Co-Doped Fe2O3 (0001) Surface
武晓君
作者单位E-mail
武晓君 中国科学技术大学 xjwu@ustc.edu.cn 
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 (DFT) 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 dehydrogenation of 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 over-potential of Co-doped Fe2O3 (0001) surface is calculated as about 0.63 eV on Co site, which is comparable with the theoretical over-potential 0.56 eV for RuO2.
关键词:  first-principles calculations, OER, Fe2O3
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Enhanced Water Oxidation Activity on Ni, Co-Doped Fe2O3 (0001) Surface
武晓君
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 (DFT) 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 dehydrogenation of 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 over-potential of Co-doped Fe2O3 (0001) surface is calculated as about 0.63 eV on Co site, which is comparable with the theoretical over-potential 0.56 eV for RuO2.
Key words:  first-principles calculations, OER, Fe2O3