Theoretical proposal of a revolutionary water-splitting photocatalyst: The monolayer of boron phosphide

Abstract Recently, hydrogen generation by water-splitting photocatalysts is attracting attention as a sustainable and clean energy resource. Photocatalytic hydrogen-generation systems are much simpler, cheaper, and easier to scale up than the coupled systems of electrolysis and solar cells, wind-power generation, etc. However, photocatalytic hydrogen generation is currently inefficient. This paper proposes the monolayer of boron phosphide as a stable highly-efficient water-splitting photocatalyst by high-precision density-functional theory calculations using a HSE06 functional with a solvent effect. The monolayer of boron phosphide has a direct allowed energy gap of about 1.4 eV, and functions as a one-step excitation photocatalyst. It absorbs sunlight with wavelengths below about 890 nm (ultraviolet, visible, and near-infrared light) and produces both hydrogen gas and oxygen gas from water at a suitable pH condition. By calculating the overpotentials of hydrogen and oxygen evolution reactions, its photocatalytic effectiveness was confirmed. The monolayers of boron phosphide will realize green hydrogen revolution.