In 1987, the Montreal Protocol prohibited the worldwide use and production of chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs) and hydro fluorocarbons (HFCs) were proposed as alternative refrigerants. U...In 1987, the Montreal Protocol prohibited the worldwide use and production of chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs) and hydro fluorocarbons (HFCs) were proposed as alternative refrigerants. Unfortunately, HFCs have non negligible global warning potential and therefore new refrigerants must be proposed or old refrigerants must be used associated with HFC. Accurate experimental thermodynamic data and predictive techniques are required for better under-standing of the performance of the newly proposed refrigerants. In this communication, experimental techniques based on either analytic or synthetic methods are first described. Data are reported. Then two newly developed predictive models based on thermodynamic approach with the isofugacity criterion and artificial neural network method are presented. The results can provide better evaluation of refrigerants, especially with the aim of studying global warning effects.展开更多
Topological nodal line（DNL） semimetals, a closed loop of the inverted bands in its bulk phases, result in the almost flat drumhead-like non-trivial surface states（DNSSs） with an unusually high electronic density n...Topological nodal line（DNL） semimetals, a closed loop of the inverted bands in its bulk phases, result in the almost flat drumhead-like non-trivial surface states（DNSSs） with an unusually high electronic density near the Fermi level. High catalytic active sites generally associated with high electronic densities around the Fermi level, high carrier mobility and a close-to-zero free energy of the adsorbed state of hydrogen（？G_（H＊）≈0） are prerequisite to design alternative of precious platinum for catalyzing electrochemical hydrogen production from water. By combining these two aspects, it is natural to consider if the DNLs are a good candidate for the hydrogen evolution reaction（HER） or not because its DNSSs provide a robust platform to activate chemical reactions. Here, through first-principles calculations we reported a new DNL TiSi-type family, exhibiting a closed Dirac nodal line due to the linear band crossings in k_y=0 plane.The hydrogen adsorbed state on the surface yields ？G_（H＊） to be almost zero and the topological charge carries participate in HER. The results highlight a new routine to design topological quantum catalyst utilizing the topological DNL-induced surface bands as active sites, rather than edge sites-, vacancy-,dopant-, strain-, or heterostructure-created active sites.展开更多
文摘In 1987, the Montreal Protocol prohibited the worldwide use and production of chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs) and hydro fluorocarbons (HFCs) were proposed as alternative refrigerants. Unfortunately, HFCs have non negligible global warning potential and therefore new refrigerants must be proposed or old refrigerants must be used associated with HFC. Accurate experimental thermodynamic data and predictive techniques are required for better under-standing of the performance of the newly proposed refrigerants. In this communication, experimental techniques based on either analytic or synthetic methods are first described. Data are reported. Then two newly developed predictive models based on thermodynamic approach with the isofugacity criterion and artificial neural network method are presented. The results can provide better evaluation of refrigerants, especially with the aim of studying global warning effects.
基金supported by the National Science Fund for Distinguished Young Scholars (51725103)the National Natural Science Foundation of China (51671193 and 51474202)+1 种基金the Science Challenging Project (TZ2016004)All calculations have been performed on the high-performance computational cluster in Shenyang National University Science and Technology Park and the National Supercomputing Center in Guangzhou (TH-2 system) with special program for applied research of the NSFC-Guangdong Joint Fund (the second phase) (U1501501)
文摘Topological nodal line（DNL） semimetals, a closed loop of the inverted bands in its bulk phases, result in the almost flat drumhead-like non-trivial surface states（DNSSs） with an unusually high electronic density near the Fermi level. High catalytic active sites generally associated with high electronic densities around the Fermi level, high carrier mobility and a close-to-zero free energy of the adsorbed state of hydrogen（？G_（H＊）≈0） are prerequisite to design alternative of precious platinum for catalyzing electrochemical hydrogen production from water. By combining these two aspects, it is natural to consider if the DNLs are a good candidate for the hydrogen evolution reaction（HER） or not because its DNSSs provide a robust platform to activate chemical reactions. Here, through first-principles calculations we reported a new DNL TiSi-type family, exhibiting a closed Dirac nodal line due to the linear band crossings in k_y=0 plane.The hydrogen adsorbed state on the surface yields ？G_（H＊） to be almost zero and the topological charge carries participate in HER. The results highlight a new routine to design topological quantum catalyst utilizing the topological DNL-induced surface bands as active sites, rather than edge sites-, vacancy-,dopant-, strain-, or heterostructure-created active sites.
