摘要: The Li–Mg–N–H system has been identified as a promising hydrogen storage material due to its moderate operation conditions well the high capacity and reversibility. Recently Rijssenbeek et al. [J. Alloys Compd. 454, 233 (2008)] reported that Li2Mg(NH)2 disordered cation vacancy arrangements at room temperature above. We present our first-principles calculations investigate series of ordered low-energy configurations for this compound. Specific local orderings are found in cation-vacancy arrangement, shedding light on experimental structure models. A possible phase low is proposed based these orderings. Reaction energetics stability further discussed.
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