Surface Chemistry of Perovskite Oxynitride Photocatalysts: A Computational Perspective.

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.