A mechanistic study of selective propane dehydrogenations on MoS2 supported single Fe atoms

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 MoS 2 (Fe 1 /MoS 2 ) and serve as a promising single-atom catalyst (SAC) for PDH. The catalytic activity of Fe 1 /MoS 2 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 Fe 1 /MoS 2 may inspire further investigations of on-purpose dehydrogenations of propane on SACs. Fe atoms may atomically disperse on MoS 2 (Fe 1 /MoS 2 ) and serve as a promising single-atom catalyst for propane dehydrogenation. The catalytic selectivity is originated from the kinetic inhibition of propylene dehydrogenation resulting from fast propenyl hydrogenation.