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Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion

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Abstract

We use density functional theory calculations to investigate the stability of cubic perovskites for photo-electrochemical water splitting taking both materials in their bulk crystal structure and dissolved phases into account. The method is validated through a detailed comparison of the calculated and experimental Pourbaix diagrams for TiO2 and ZnO. For a class of 23 oxides, oxynitrides, and oxyfluorides, which were recently proposed as candidates for one-photon water splitting, our calculations predict most of the materials to be stable at potentials around the water red-ox level. The oxides become less stable at lower potentials, while the oxynitrides become unstable at higher potentials. We discuss the implications of these findings for the problem of photo-corrosion of water splitting electrodes.

CHEMISTRY ORGANIC PHOTOVOLTAICS DESIGN PHOTOCATALYSTS HYDROGEN Water splitting Density functional theory Pourbaix diagrams Corrosion Photo-corrosion Lattice constants Cubic perovskite Oxyfluorides Oxynitrides Pourbaix diagram TiO ZnO HASH(0x4167868)