The Potential of Overlayers on Tin-based Perovskites for Water Splitting.

Author(s) Taylor, N.Thaddeus; Price, C.Jason; Petkov, A.; Carr, M.Ian Romani; Hale, J.Charles; Hepplestone, S.Paul
Journal J Phys Chem Lett
Date Published 2020 May 21

Photoelectrochemical water splitting is a promising method of clean hydrogen production for green energy uses. Here, we report on a tin-based oxide perovskite combined with an overlayer that shows enhanced bifunctional hydrogen and oxygen evolution. In our first-principles study of tin-based perovskites, based upon density functional theory, we investigate how the formation of a surface affects the electronic properties of these materials. We show that the best candidate, SrSnO, possesses hydrogen and oxygen overpotentials of 0.75 and 0.72 eV, respectively, which are reduced to 0.35 and 0.54 eV with the inclusion of a ZrO overlayer. Furthermore, this overlayer promotes charge extraction, stabilizes the reaction pathways, and improves the band gap such that it straddles the overpotentials between pH 0 and pH 12. This result indicates that SrSnO with a ZrO overlayer has significant potential as a highly efficient bifunctional water splitter for producing hydrogen and oxygen gas on the same surface.

DOI 10.1021/acs.jpclett.0c00964
ISSN 1948-7185
Citation J Phys Chem Lett. 2020;11(10):41244130.