(202g) Understanding and Predicting the Photocatalytic Properties of Bismuth Vanadate from First Principles

Renewable sources of energy are increasingly needed and solar production of hydrogen fuel from water offers significant potential to contribute to these needs.  Bismuth vanadate (BiVO₄) has received much interest as a promising visible-light-active photocatalyst for water splitting and pollutant decomposition. However, some fundamental aspects of its photocatalysis remain still unclear, including phase-dependent activity, doping effect, and surface reactivity. For instance, molecular mechanisms underlying the oxidative water splitting into molecular oxygen and proton are largely unexplored.  In addition, charge localization and transport in BiVO₄ and its effects on the photocatalytic performance need to be further explored.  This talk will focus on discussing our recent findings from extensive first-principles calculations regarding the underlying mechanisms of the oxygen evolution reaction as well as the localization and transport of excess charge carriers.  The improved understanding may offer important guidance for the rational design of photocatalytic materials.