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

作者：Mengxin Ji, Yuhua Chi, Xiaoxiao Gong, Wei Cai, Qian Zhang, Aixinye Zhang, Hao Ren, Houyu Zhu, Wen Zhao, Wenyue Guo · 发表于：International Journal of Hydrogen Energy · 年份：2025 · DOI：10.1016/j.ijhydene.2025.04.062 · 被引用次数：9 · 研究领域：Advanced Photocatalysis Techniques、2D Materials and Applications、Copper-based nanomaterials and applications

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 .