Computational Insight into the Photocatalytic Splitting of H₂S during Gas-Solid Phase and Aqueous Phase Reactions.

ABSTRACT: Hydrogen sulfide (H₂S) is a hazardous byproduct of industrial processes and poses significant environmental and health risks. Conventional methods for H₂S removal are not cost-effective, motivating the exploration of photocatalytic splitting of H₂S to both remove H₂S and generate hydrogen. Recent advancements in the use of graphitic carbon nitride materials (g-CN), consisting of heptazine units, have shown impressive progress in the photocatalytic splitting of H₂S. This study employs excited-state nonadiabatic dynamics simulations to investigate the molecular-level mechanisms of photoinduced H₂S splitting in both gas-solid and aqueous phases. Using a H₂S···heptazine model, the gas-solid phase reaction reveals an e

SUBMITTER: Yang YW 

PROVIDER: S-EPMC12848814 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature