Based on density functional theory calculations including and on-site Coulomb repulsion term we explore the oxygen evolution reaction (OER) at transition metal oxide surfaces. We address strategies how to reduce the overpotential during OER by dopands as well as to improve the separation of carriers by exploiting polar/non-polar interaces. A systematic variation of dopands thoughout the 3d, 4d and 5d series unravels trends concerning the role of d-band occupation and orbital polarization. The underlying mechanisms are discussed by monitoring changes of valence and spin state of the surface cations throughout the intermediate steps of OER. Support by the DFG within priority program SPP1613, project PE883/9-2 and a computational grant at the Leibniz Rechenzentrum are gratefully acknowledged.

Role of dopands and surface polarity in the water oxidation at transition metal oxide surfaces: Insights from DFT+U calculations

251st National Meeting (2016)

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