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-C 3 N 4 /PtS 2 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 . The g-C 3 N 4 /PtS 2 heterojunction is a Type II heterojunction that can be utilized for photocatalytic seawater splitting. Its light absorption efficiency is higher than that of single phases. • Successfully established a stable g-C 3 N 4 /PtS 2 heterojunction. • The g-C 3 N 4 /PtS 2 is a Type II heterojunction calculated by NAMD method. • Efficiently separated electrons and holes. • Enhanced absorption spectrum and significant light absorption efficiency boost. • This heterojunction can effectively improve the efficiency of photocatalytic water splitting.