Abstract
The structural and electronic properties of Li2Mg(NH)2 for hydrogen storage have been studied by first-principles calculation. The optimal unit cell parameters and the distance of N–H are determined, which are in good agreement with the experimental data. The bulk modules and the energies of zero pressure are obtained by using Murnaghan equation of states. The results show that the α-Li2Mg(NH)2 is a ground state configuration. The overlap population analysis shows that the N–Li/Mg ionic characteristics and N–H interaction of α phase are weaker than those of β phase. The valence band is dominated by the presence of N s and p states, hybridized with the H s state.
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