Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

Abstract

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO₃ (and its surfaces) over the larger band gap γ-WO₃ phase for the anode in water splitting. We demonstrate that h-WO₃ is a good alternative anode material for optimal water splitting efficiencies.