Structural and Electronic Properties of Li2Mg(NH)2 for Hydrogen Storage: First-principles Study
作者： Hua Liu , Yong-hong Zhang , Shi-ping Huang , None
DOI: 10.1088/1674-0068/23/01/5-10
关键词: Electronic structure 、 Valence band 、 Thermodynamics 、 Population 、 Atomic physics 、 Ground state 、 Ionic bonding 、 Electronic properties 、 Hydrogen storage 、 Chemistry
摘要: The structural and electronic properties of Li2Mg(NH)2 for hydrogen storage have been studied by first-principles calculation. optimal unit cell parameters the distance N–H are determined, which in good agreement with experimental data. bulk modules energies zero pressure obtained using Murnaghan equation states. results show that α-Li2Mg(NH)2 is a ground state configuration. overlap population analysis shows N–Li/Mg ionic characteristics interaction α phase weaker than those β phase. valence band dominated presence N s p states, hybridized H state.
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