Propane oxidative dehydrogenation(ODH)is an energy-efficient approach to produce propylene.However,ODH suff ers from low propylene selectivity due to a relatively higher activation barrier for propylene formation comp...Propane oxidative dehydrogenation(ODH)is an energy-efficient approach to produce propylene.However,ODH suff ers from low propylene selectivity due to a relatively higher activation barrier for propylene formation compared with that for further oxidation.In this work,calculations based on density functional theory were performed to map out the reaction pathways of propane ODH on the surfaces(001)and(010)of nickel oxide hydroxide(NiOOH).Results show that propane is physisorbed on both surfaces and produces propylene through a two-step radical dehydrogenation process.The relatively low activation barriers of propane dehydrogenation on the NiOOH surfaces make the NiOOH-based catalysts promising for propane ODH.By contrast,the weak interaction between the allylic radical and the surface leads to a high activation barrier for further propylene oxidation.These results suggest that the catalysts based on NiOOH can be active and selective for the ODH of propane toward propylene.展开更多
Introducing ethynylene linkages in a conjugated molecule can deepen the HOMO level, decrease the steric con- straints and better delocalize the n electrons and so on, which are beneficial for organic solar cells. Furt...Introducing ethynylene linkages in a conjugated molecule can deepen the HOMO level, decrease the steric con- straints and better delocalize the n electrons and so on, which are beneficial for organic solar cells. Furthermore, the typical method of introducing acetylene linkages by Sonogashira reactions can avoid the usage of toxic stannyl in- termediates and potentially dangerous lithiation reactions. In this study, two simple small molecules BEDPP and NEDPP are designed and synthesized, in which two diketopyrrolopyrrole units are symmetrically connected to benzene and naphthalene cores, respectively, via acetylene linkages. And the BHJ （Bulk Heterojunction） solar cells based on BEDPP and NEDPP without using solvent additive and without any post-treatment for the active layers provide us power conversion efficieneies of 1.48% and 2.31% with remarkably high open circuit voltages up to 0.90 and 0.98 V, respectively.展开更多
基金the National Natural Science Foundation of China(Nos.21873067 and 21576204).
文摘Propane oxidative dehydrogenation(ODH)is an energy-efficient approach to produce propylene.However,ODH suff ers from low propylene selectivity due to a relatively higher activation barrier for propylene formation compared with that for further oxidation.In this work,calculations based on density functional theory were performed to map out the reaction pathways of propane ODH on the surfaces(001)and(010)of nickel oxide hydroxide(NiOOH).Results show that propane is physisorbed on both surfaces and produces propylene through a two-step radical dehydrogenation process.The relatively low activation barriers of propane dehydrogenation on the NiOOH surfaces make the NiOOH-based catalysts promising for propane ODH.By contrast,the weak interaction between the allylic radical and the surface leads to a high activation barrier for further propylene oxidation.These results suggest that the catalysts based on NiOOH can be active and selective for the ODH of propane toward propylene.
文摘Introducing ethynylene linkages in a conjugated molecule can deepen the HOMO level, decrease the steric con- straints and better delocalize the n electrons and so on, which are beneficial for organic solar cells. Furthermore, the typical method of introducing acetylene linkages by Sonogashira reactions can avoid the usage of toxic stannyl in- termediates and potentially dangerous lithiation reactions. In this study, two simple small molecules BEDPP and NEDPP are designed and synthesized, in which two diketopyrrolopyrrole units are symmetrically connected to benzene and naphthalene cores, respectively, via acetylene linkages. And the BHJ （Bulk Heterojunction） solar cells based on BEDPP and NEDPP without using solvent additive and without any post-treatment for the active layers provide us power conversion efficieneies of 1.48% and 2.31% with remarkably high open circuit voltages up to 0.90 and 0.98 V, respectively.
