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 presen...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.展开更多
基金Natural Science Foundation of China (Nos. 21771134, 22173067)National Key R&D Program of China (Nos. 2017YFA0204800)+4 种基金Science and Technology Project of Jiangsu Province (No. BZ2020011)the Science and Technology Development Fund, Macao SAR (FDCT, No. 0052/2021/A)Collaborative Innovation Center of Suzhou Nano Science & Technology, the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)the 111 Projectsupport from Postgraduate Research & Practice Innovation Program of Jiangsu Province (No. KYCX20_2658)。
文摘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.
