Building MoSi₂N₄/ZrS₂ Heterostructure to Regulate Electron Transport for Enhancing Hydrogen Production Efficiency

The production of hydrogen through photocatalytic water splitting has attracted considerable interest as a means of hydrogen energy. The electron-hole recombination in photocatalysts can affect the efficiency of photocatalytic hydrogen production. Therefore, the rational regulation of photogenerated electron transport has become an effective approach to enhancing hydrogen production efficiency and addressing energy challenges. Based on density functional theory (DFT) and nonadiabatic molecular dynamics (NAMD) simulations, the MoSi₂N₄/ZrS₂ (HfS₂) heterojunctions were built. The electronic properties, optical properties, interface properties, carrier transport after illumination, and photocatalytic performance of the heterojunction are investigated. The results indicate that after constructing the heterojunction, light absorption and carrier mobility significantly increased. The electron-hole pairs were effectively separated, and hydrogen production efficiency has shown a marked increase. Furthermore, the corresponding mechanistic explanation was provided. This study provides a theoretical foundation for the further development of efficient two-dimensional heterojunction photocatalysts.