paper

Voltage-dependent reconstruction of layered Bi $_{2}$ WO $_{6}$ and Bi $_{2}$ MoO $_{6}$ photocatalysts and its influence on charge separation for water splitting

arXiv:1809.09712 · doi:10.1103/PhysRevMaterials.3.015404

Abstract

We study the surface stability of the layered bismuth-oxide Bi $_{2}$ WO $_{6}$ and Bi $_{2}$ MoO $_{6}$ photocatalysts, which belong to the series of Aurivillius (Bi $_{2}$ A $_{n - 1}$ B $_{n}$ O $_{3 n + 3}$ ) perovskites and have been proposed as efficient visible-light absorbers, due to favorable electronic hybridization induced by the Bi 6s and 6p orbitals. We present a Newton--Raphson optimization of the charge distribution at the semiconductor--solution interface using the self-consistent continuum solvation (SCCS) model to describe the influence of the aqueous environment. Our analysis provides a description of the charged interface under controlled pH and applied voltage, and offers a molecular interpretation of the competing structural and electrical factors that underlie the facet-dependent photocatalytic activity of layered Bi $_{2}$ A $_{n - 1}$ B $_{n}$ O $_{3 n + 3}$ compounds.

9 pages, 6 figures, with supporting information

Voltage-dependent reconstruction of layered Bi2​WO6​ and Bi2​MoO6​ photocatalysts and its influence on charge separation for water splitting

Abstract

Voltage-dependent reconstruction of layered Bi $_{2}$ WO $_{6}$ and Bi $_{2}$ MoO $_{6}$ photocatalysts and its influence on charge separation for water splitting