Two-dimensional Pt@g-C3N4/ReS2 Van Der Waals Heterostructure for photocatalytic hydrogen evolution with direct Z-scheme

Abstract

To overcome the limitations of the Pt@g-C₃N₄ monolayer in driving the oxygen evolution reaction (OER), we construct a photocatalytic Z-scheme with Pt@g-C₃N₄/ReS₂ heterojunction. Band edge arrangement satisfies the requirements for hydrogen evolution reaction (HER) and OER, with a solar-to‑hydrogen efficiency of 15.31 %. Nonadiabatic molecular dynamics simulation indicates that the reduction and oxidation activities of OER and HER can be efficiently protected. The Gibbs free energies indicate that the heterostructure can spontaneously drive HER, while OER requires a cocatalyst or sacrificial agent. These findings demonstrate the potential of Pt@g-C₃N₄/ReS₂ heterojunctions as promising candidates for photocatalytic water splitting applications.