H 2 S 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 (H 2 S) to produce hydrogen. In this study, density functional theory (DFT) calculations are carried out to explore the reaction mechanisms of H 2 S with MS 3 (M = Mo, W) clusters. The reaction mechanism of H 2 S with MoS 3 is roughly the same as that of the reaction with WS 3 , and the free-energy profile of the reaction with MoS 3 is slightly higher than that of the reaction with WS 3 . The overall driving forces (−ΔG) are positive, and the overall reaction barriers (ΔG b ) are rather small, indicating that such H 2 productions are product-favored. MS 3 (M = Mo, W) clusters have clawlike structures, which have electrophilic metal sites to receive the approaching H 2 S molecule. After several hydrogen-atom transfer (HAT) processes, the final MS 4 •H 2 (IM-4) complexes are formed, which could desorb H 2 at a relatively low temperature. The singlet product MS 4 clusters contain the singlet S 2 moiety, similar to the adsorbed singlet S 2 on the surface of sulfide catalysts. The theoretical results are compared with the experiments of heterogeneous catalytic decomposition of H 2 S by MoS 2 catalysts. Our work may provide some insights into the optimal design of the relevant catalysts.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.