Structural transitions of ternary imide Li2Mg(NH)2 for hydrogen storage
作者： C. Liang , M. X. Gao , H. G. Pan , Y. F. Liu
DOI: 10.1063/1.4894378
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摘要: Phase transitions and energetic properties of Li2Mg(NH)2 with different crystal structures are investigated by experiments first-principles calculations. The the primitive cubic orthorhombic structure is obtained dynamically dehydrogenating a Mg(NH2)2-2LiH mixture up to 280 °C under an initial vacuum 9.0 bars H2, respectively. It found that converted as dehydrogenation temperature further increased 400 °C or performed 36 h high-energetic ball milling. Moreover, phase can be after heating at H2 for 1 h. Thermodynamic calculations show ground state Li2Mg(NH)2. mechanism also discussed from angle energy.
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