Thermodynamic analysis of hydrogen sorption reactions in Li–Mg–N–H systems
作者： C. Moysés Araújo , Ralph H. Scheicher , Rajeev Ahuja
DOI: 10.1063/1.2830703
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摘要: We report a comprehensive first-principles study of the thermodynamics hydrogen release reaction from xLiH–yMg(NH2)2 mixtures involving composition ratios (x=2, y=1), (x=8, y=3), and (x=12, with special emphasis on effect different intermediate steps. For all three mixing LiH∕Mg(NH2)2 we find that is initiated by same an enthalpy 46.1kJ∕mol H2 in excellent agreement recent experimental results. Additionally, also investigated substitution LiH MgH2 as partner Mg(NH2)2 fully hydrogenated state.
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