Type-II InSe/g-C3N4 Heterostructure as a High-Efficiency Oxygen Evolution Reaction Catalyst for Photoelectrochemical Water Splitting

We propose a conceptual design of InSe/g-C3N4 van der Waals heterostructure to achieve highly efficient and spontaneous water splitting. InSe/g-C3N4 possesses a direct band gap of 2.04 eV with type-II band alignment, which is beneficial to the separation of electrons and holes and exhibits proper valence and conduction-band positions for the redox reactions of H2O. In addition, the adsorption of multiple water molecules and the changes of free energy on InSe/g-C3N4 have been calculated to understand the oxygen evolution reaction (OER) process of water splitting. The free energies of reaction on three sides are all downhill, and the values of ΔG reduce to about −0.406 eV, indicating that the OER of water splitting is a thermodynamically permissible reaction without the aid of any other substance. Therefore, the water-splitting reaction could be thermodynamically continued using InSe/g-C3N4 as a photocatalyst, which indicates that InSe/g-C3N4 is an excellent candidate for photocatalyst or photoelectronic applications.