With growing demand for propylene and increasing production of propane from shale gas,the technologies of propylene production,including direct dehydrogenation and oxidative dehydrogenation of propane,have drawn great...With growing demand for propylene and increasing production of propane from shale gas,the technologies of propylene production,including direct dehydrogenation and oxidative dehydrogenation of propane,have drawn great attention in recent years.In particular,direct dehydrogenation of propane to propylene is regarded as one of the most promising methods of propylene production because it is an on-purpose technique that exclusively yields propylene instead of a mixture of products.In this critical review,we provide the current investigations on the heterogeneous catalysts(such as Pt,CrOx,VOx,GaOx-based catalysts,and nanocarbons)used in the direct dehydrogenation of propane to propylene.A detailed comparison and discussion of the active sites,catalytic mechanisms,influencing factors(such as the structures,dispersions,and reducibilities of the catalysts and promoters),and supports for different types of catalysts is presented.Furthermore,rational designs and preparation of high-performance catalysts for propane dehydrogenation are proposed and discussed.展开更多
Molecular mechanics and quantum mechanics simulations, as molecular simulation methods, were performed to investigate the effects of different surfaces, the promoter Co/Ni, the active phase of MoS2 or WS2, the content...Molecular mechanics and quantum mechanics simulations, as molecular simulation methods, were performed to investigate the effects of different surfaces, the promoter Co/Ni, the active phase of MoS2 or WS2, the content of Si and other factors on the order of interaction between the MoS2 （WS2） single slab and the support surface. The influence of Si content was studied by molecular mechanics, and an advantageous Si content was found. Various surfaces, promoters and active phases also played an important role in the interaction between the support surfaces and active phases, and some significant trends were found out. Quantum mechanics simulation was performed to study the possible effect of electrostatic interaction between the support and the active phase, upon which the calculations suggested that the existence of a favorable Si content was possible. The electronic effects of Co/Ni promoter and the intensity of Co/Mo/Ni/W/Li/AI/Si species bonded to the alumina support were also investigated by quantum mechanics, and it was found that the different electronic effects of Co and Ni might bring forth some obvious influences on the interaction between the support and the active phase. And the results of comparing the intensity of Co/Mo/Ni/W/Li/AI/Si species bonded to the support can also explain the different interaction intensity in various catalyst systems.展开更多
基金supported by the National Natural Science Foundation of China(21421001,21573115)the Fundamental Research Funds for the Central Universities(63185015)the Foundation of State Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering(2017-K13)~~
文摘With growing demand for propylene and increasing production of propane from shale gas,the technologies of propylene production,including direct dehydrogenation and oxidative dehydrogenation of propane,have drawn great attention in recent years.In particular,direct dehydrogenation of propane to propylene is regarded as one of the most promising methods of propylene production because it is an on-purpose technique that exclusively yields propylene instead of a mixture of products.In this critical review,we provide the current investigations on the heterogeneous catalysts(such as Pt,CrOx,VOx,GaOx-based catalysts,and nanocarbons)used in the direct dehydrogenation of propane to propylene.A detailed comparison and discussion of the active sites,catalytic mechanisms,influencing factors(such as the structures,dispersions,and reducibilities of the catalysts and promoters),and supports for different types of catalysts is presented.Furthermore,rational designs and preparation of high-performance catalysts for propane dehydrogenation are proposed and discussed.
文摘Molecular mechanics and quantum mechanics simulations, as molecular simulation methods, were performed to investigate the effects of different surfaces, the promoter Co/Ni, the active phase of MoS2 or WS2, the content of Si and other factors on the order of interaction between the MoS2 （WS2） single slab and the support surface. The influence of Si content was studied by molecular mechanics, and an advantageous Si content was found. Various surfaces, promoters and active phases also played an important role in the interaction between the support surfaces and active phases, and some significant trends were found out. Quantum mechanics simulation was performed to study the possible effect of electrostatic interaction between the support and the active phase, upon which the calculations suggested that the existence of a favorable Si content was possible. The electronic effects of Co/Ni promoter and the intensity of Co/Mo/Ni/W/Li/AI/Si species bonded to the alumina support were also investigated by quantum mechanics, and it was found that the different electronic effects of Co and Ni might bring forth some obvious influences on the interaction between the support and the active phase. And the results of comparing the intensity of Co/Mo/Ni/W/Li/AI/Si species bonded to the support can also explain the different interaction intensity in various catalyst systems.
