Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H2S Catalytic Conversion

Abstract Catalytic conversion of hydrogen sulfide (H 2 S) plays a vital role in environmental protection and safety production. In this review, recent theoretical advances for catalytic conversion of H 2 S are systemically summarized. Firstly, different mechanisms of catalytic conversion of H 2 S are elucidated. Secondly, theoretical studies of catalytic conversion of H 2 S on surfaces of metals, metal compounds, and single‐atom catalysts (SACs) are systematically reviewed. In the meantime, various strategies which have been adopted to improve the catalytic performance of catalysts in the catalytic conversion of H 2 S are also reviewed, mainly including facet morphology control, doped heteroatoms, metal deposition, and defective engineering. Finally, new directions of catalytic conversion of H 2 S are proposed and potential strategies to further promote conversion of H 2 S are also suggested: including SACs, double atom catalysts (DACs), single cluster catalysts (SCCs), frustrated Lewis pairs (FLPs), etc. The present comprehensive review can provide an insight for the future development of new catalysts for the catalytic conversion of H 2 S.