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.
Original languageEnglish
JournalTopics in Catalysis
Volume57
Issue number1-4
Pages (from-to)265-272
ISSN1022-5528
DOIs
Publication statusPublished - 2014

Keywords

  • 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)

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