Journal
TOPICS IN CATALYSIS
Volume 57, Issue 1-4, Pages 265-272Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11244-013-0181-4
Keywords
Water splitting; Density functional theory; Pourbaix diagrams; Corrosion; Photo-corrosion
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Funding
- Catalysis for Sustainable Energy (CASE) initiative
- Danish Ministry of Science, Technology and Innovation
- Center on Nanostructuring for the Efficient Energy Conversion (CNEEC) at Stanford University, an Energy Frontier Research Center
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001060]
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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.
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