Propane dehydrogenation on Ir single‐atom catalyst modified by atomically dispersed Sn promoters in silicalite‐1 zeolite

Abstract Propylene serves as a crucial feedstock for a wide range of industries engaged in the production of diverse petrochemical products. Propane dehydrogenation, an appealing technology aimed at supplanting conventional methodologies, confronts significant hurdles attributable to coke deposition and sintering in Pt‐based catalysts. Here, we report an Ir single atom encapsulated in silicalite‐1 zeolite modified with Sn single atoms as electronic promoters, displaying remarkable activity and stability, which is significantly greater than the previously reported Ir‐based catalysts and comparable to the majority of Pt‐based catalysts under similar industrial conditions (600°C, C 3 H 8 /H 2 = 2/1). Spectroscopies results reveal that the introduction of Sn atoms promotes the transfer of electrons from Sn atoms to Ir atoms, forming electron‐rich Ir δ+ species. DFT calculations show that the unique electronic structure lowers the energy barrier for two‐step dehydrogenation as well as favors the adsorption of propane and desorption of propylene, thus enhancing the activity and stability.