A mechanistic study of selective propane dehydrogenations on MoS2 supported single Fe atoms |
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| Affiliation: | 1. Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou 215123, China;2. School of Physics and Information Technology, Shaanxi Normal University, Xi''an 710119, China;3. Macao Institute of Materials Science and Engineering, Macau University of Science and Technology, Macau SAR 999078, China |
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| Abstract: | ![]()
On-purpose propane dehydrogenation (PDH) has emerged as a profitable alternative to the traditional cracking of oil products for propylene production. By means of density functional theory (DFT) calculations, the present work demonstrates that Fe atoms may atomically disperse on MoS2 (Fe1/MoS2) and serve as a promising single-atom catalyst (SAC) for PDH. The catalytic activity of Fe1/MoS2 is attributed to the highly exposed d orbitals of single Fe atoms, while the propylene selectivity is originated from the kinetic inhibition of propylene dehydrogenation resulting from fast propenyl hydrogenation. The unique catalytic selectivity of Fe1/MoS2 may inspire further investigations of on-purpose dehydrogenations of propane on SACs. |
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