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Surface Chemistry of Perovskite Oxynitride Photocatalysts: A Computational Perspective

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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.
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Document Type: Research Article

Affiliations: 1: University of Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, CH-3012 Bern, Switzerland 2: Chalmers University of Technology, Condensed Matter and Materials Theory, Department of Physics, 412 96 Gothenburg, Sweden

Publication date: March 1, 2021

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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