| 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. |
