Voltage-dependent reconstruction of layered Bi${}_2$WO${}_6$ and Bi${}_2$MoO${}_6$ photocatalysts and its influence on charge separation for water splitting

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${}_{3n+3}$) 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${}_{3n+3}$ compounds.

arXiv comment9 pages, 6 figures, with supporting information

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• Influence of surface restructuring on the activity of SrTiO3 photoelectrodes for photocatalytic hydrogen reduction
• First-principles study of the optical properties of BaMoO3/SrHfO3 hyperbolic metamaterials