First-principles calculations were used to study the energetics and electronic structures of Ni and Sc co-doped MgH<sub>2</sub> system. The preferential positions for dopants were determined by the minimal...First-principles calculations were used to study the energetics and electronic structures of Ni and Sc co-doped MgH<sub>2</sub> system. The preferential positions for dopants were determined by the minimal total electronic energy. The results of formation enthalpy indicate that Ni and Sc co-doped MgH<sub>2</sub> system is more stable than Ni single-doped system. The hydrogen desorption enthalpies of these two hydrides are investigated. Ni and Sc co-doping can improve the dehydrogenation properties of MgH<sub>2</sub>. The lowest hydrogen desorption enthalpy of 0.30 eV appears in co-doped system, which is significantly lower than that of Ni doping. The electronic structure analysis illustrates that the hybridization of dopants with Mg and H atom together weakens the Mg-H interaction. And the Mg-H bonds are more susceptible to dissociate by Ni and Sc co-doping because of the reduced magnitude of Mg-H hybridization peaks. These behaviors effectively improve the dehydrogenation properties of Ni and Sc co-doped cases.展开更多
In this paper,the as-cast Mg85Cu5Ni10 alloy and Mg85Cu5Ni10-x wt%CeO2(x=0,4,8)alloys were prepared successfully by vacuum induction smelting and ball milling.The microstructure,hydrogen absorption/desorption kinetics ...In this paper,the as-cast Mg85Cu5Ni10 alloy and Mg85Cu5Ni10-x wt%CeO2(x=0,4,8)alloys were prepared successfully by vacuum induction smelting and ball milling.The microstructure,hydrogen absorption/desorption kinetics and thermodynamics performances of the alloys were studied in detail.The results show that the Mg85Cu5Ni10 alloys with CeO2 additive have faster hydrogenation/dehydrogenation kinetics and better thermodynamic properties.The dehydrogenation activation energy is reduced to 81.211 kJ/mol from 119.142 by adding 8 wt%CeO2.CeO2 contributes to producing structural defects,nanocrystallines,grain boundaries,partial amorphous,lattice dislocations and cracks which are favorable to provide more hydrogen diffusion channels during hydriding/dehydriding process.Meanwhile,CeO2 additive weakens the bond energy of Mg-H.These micro structural changes caused by CeO2 additive improve the hydrogen storage performance of Mg85Cu5Ni10 markedly.展开更多
文摘First-principles calculations were used to study the energetics and electronic structures of Ni and Sc co-doped MgH<sub>2</sub> system. The preferential positions for dopants were determined by the minimal total electronic energy. The results of formation enthalpy indicate that Ni and Sc co-doped MgH<sub>2</sub> system is more stable than Ni single-doped system. The hydrogen desorption enthalpies of these two hydrides are investigated. Ni and Sc co-doping can improve the dehydrogenation properties of MgH<sub>2</sub>. The lowest hydrogen desorption enthalpy of 0.30 eV appears in co-doped system, which is significantly lower than that of Ni doping. The electronic structure analysis illustrates that the hybridization of dopants with Mg and H atom together weakens the Mg-H interaction. And the Mg-H bonds are more susceptible to dissociate by Ni and Sc co-doping because of the reduced magnitude of Mg-H hybridization peaks. These behaviors effectively improve the dehydrogenation properties of Ni and Sc co-doped cases.
基金Project supported by the National Natural Science Foundation of China(51761032,51901105,51871125)。
文摘In this paper,the as-cast Mg85Cu5Ni10 alloy and Mg85Cu5Ni10-x wt%CeO2(x=0,4,8)alloys were prepared successfully by vacuum induction smelting and ball milling.The microstructure,hydrogen absorption/desorption kinetics and thermodynamics performances of the alloys were studied in detail.The results show that the Mg85Cu5Ni10 alloys with CeO2 additive have faster hydrogenation/dehydrogenation kinetics and better thermodynamic properties.The dehydrogenation activation energy is reduced to 81.211 kJ/mol from 119.142 by adding 8 wt%CeO2.CeO2 contributes to producing structural defects,nanocrystallines,grain boundaries,partial amorphous,lattice dislocations and cracks which are favorable to provide more hydrogen diffusion channels during hydriding/dehydriding process.Meanwhile,CeO2 additive weakens the bond energy of Mg-H.These micro structural changes caused by CeO2 additive improve the hydrogen storage performance of Mg85Cu5Ni10 markedly.
