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

ABSTRACT: 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

SUBMITTER: Ji M 

PROVIDER: S-EPMC12728754 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature