First-principles investigation of BiVO ₃ for thermochemical water splitting

Thermochemical water splitting is a promising clean method of hydrogen production of high relevance in a society heavily reliant on fossil fuels. Using evolutionary methods and density functional theory, we predict the structure and electronic properties of BiVO ₃ . We build on previous literature to develop a framework to evaluate the thermodynamics of thermochemical water splitting cycles for hydrogen production. We use these results to consider the feasibility of BiVO ₃ as a catalyst for thermochemical water splitting. We show that for BiVO ₃ , both the thermal reduction and gas splitting reactions are thermodynamically favorable under typical temperature conditions. We predict that thermochemical water splitting cycles employing BiVO ₃ as a catalyst produce hydrogen yields comparable to those of commonly used catalysts.