Effect of transition-metal-ion dopants on the oxygen evolution reaction on NiOOH(0001)

Physical Chemistry Chemical Physics : PCCP
Alexander J TkalychEmily A Carter

Abstract

Iron-doped nickel oxyhydroxide has been identified as one of the most active alkaline oxygen evolution reaction (OER) catalysts, exhibiting an overpotential lower than values observed for state-of-the-art precious metal catalysts. Several computational investigations have found widely varying effects of doping on the theoretical overpotential of the OER on NiOx. Comparisons of these results are made difficult by the numerous differences in the structural and computational parameters used in these studies. In this work, within a consistent framework, we calculate the theoretical overpotentials for reactions occurring on the most stable, basal plane of undoped and doped β-NiOOH. We compare the activities of Fe(iii), Co(iii), and Mn(iii) doping using density functional theory with Hubbard-like U corrections on the transition-metal d orbitals. We compare the effect of surface and subsurface doping in order to establish whether the dopants act as new active sites for the reaction or whether they induce more widespread changes in the material. The results of our study find only a small reduction in the overpotential (∼0.1 and ≤0.05 V when doped in the surface and subsurface layers, respectively) for the three dopants, if doped in the...Continue Reading

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Citations

Dec 14, 2018·Journal of the American Chemical Society·John Mark P Martirez, Emily A Carter
Jan 22, 2020·Journal of the American Chemical Society·Ananth Govind RajanEmily A Carter

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Software Mentioned

Vienna Ab initio Simulation Package ( VASP )

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