Exploring the Reaction Mechanism of H₂S Decomposition with MS₃ (M = Mo, W) Clusters.

ABSTRACT: H₂S is abundantly available in nature, and it is a common byproduct in industries. Molybdenum sulfides have been proved to be active in the catalytic decomposition of hydrogen sulfide (H₂S) to produce hydrogen. In this study, density functional theory (DFT) calculations are carried out to explore the reaction mechanisms of H₂S with MS₃ (M = Mo, W) clusters. The reaction mechanism of H₂S with MoS₃ is roughly the same as that of the reaction with WS₃, and the free-energy profile of the reaction with MoS₃ is slightly higher than that of the reaction with WS₃. The overall driving forces (-ΔG) are positive, and the overall reaction barriers (ΔG _b) are rather small, indicat

SUBMITTER: Wang B 

PROVIDER: S-EPMC7288710 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature