Surface Chemistry of Perovskite Oxynitride Photocatalysts: A Computational Perspective
Maria Bouri,
Silviya Ninova,
Hassan Ouhbi,
Nathalie Vonrüti,
Ulrich Aschauer
Affiliations
Maria Bouri
University of Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, CH-3012 Bern, Switzerland
Silviya Ninova
University of Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, CH-3012 Bern, Switzerland
Hassan Ouhbi
University of Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, CH-3012 Bern, Switzerland, Chalmers University of Technology, Condensed Matter and Materials Theory, Department of Physics, 412 96 Gothenburg, Sweden
Nathalie Vonrüti
University of Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, CH-3012 Bern, Switzerland
Ulrich Aschauer
University of Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, CH-3012 Bern, Switzerland
Perovskite oxynitrides are an established class of photocatalyst materials for water splitting. Previous computational studies have primarily focused on their bulk properties and have drawn relevant conclusions on their light absorption and charge transport properties. The actual catalytic conversions, however, occur on their surfaces and a detailed knowledge of the atomic-scale structure and processes on oxynitride surfaces is indispensable to further improve these materials. In this contribution, we summarize recent progress made in the understanding of perovskite oxynitride surfaces, highlight key processes that set these materials apart from their pure oxide counterparts and discuss challenges and possible future directions for research on oxynitrides.
