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

ABSTRACT: 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, SrSnO₃, 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 ZrO₂ overlayer. Furthermore, this overlayer promotes charge extraction, stabilizes the reaction pathways, and improves the band gap such that it stradd

SUBMITTER: Taylor NT 

PROVIDER: S-EPMC7304906 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature