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- W2393506677 abstract "Using the plane waves ultrasoft pseudopotential method based on the first principles of DFT,the influence of doping V on the electronic structure and dehydrogenation properties of LiNH2was studied.The results show that the negative heat of formation there are weaken the structural stability,alloying elements befit to improve the dehydrogenating properties of LiNH2.After comparing the mulliken populations and the densities of states and the charge distribution,it is found that the catalysis effect of V on dehydrogenating kinetics of LiNH2 may attribute to the changes of N and H between ionic interaction is enhanced and covalent interaction weakened,the Fermi level(EF)place peak value of bond are increased and the energy gap near the Fermi levelΔEH-L are narrows." @default.
- W2393506677 created "2016-06-24" @default.
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- W2393506677 date "2013-01-01" @default.
- W2393506677 modified "2023-09-27" @default.
- W2393506677 title "First Principle Calculation of Doped V Dehydrogenating Properties of LiNH_2" @default.
- W2393506677 hasPublicationYear "2013" @default.
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