Constructing g-C3N4/PtS2 heterostructure to regulate carrier separation and light absorption efficiency for the photocatalytic splitting of seawater

Photocatalytic seawater splitting has gained significant attention as a green energy production method. The catalyst's light absorption and electron-hole separation are crucial factors. Enhancing electron transfer and optimizing light absorption are key to improving efficiency. Based on density functional theory (DFT) and nonadiabatic molecular dynamics (NAMD) simulations, the g-C₃N₄/PtS₂ heterostructure was constructed. The electronic properties, optical properties, carrier transport after irradiation, and photocatalytic performance of the heterostructure were studied. The results shows that the constructed heterojunction was a type II heterojunction. After the construction of the heterostructure, the electrons and holes are effectively separated. The light absorption efficiency was significantly improved. The corresponding mechanistic explanation is given. This study provides a theoretical basis for further development of efficient two-dimensional heterostructure photocatalysts.