Thermodynamic analysis of hydrogen sorption reactions in Li-Mg-N-H systems
2008 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 92, no 2, 021907- p.Article in journal (Refereed) Published
We report a comprehensive first-principles study of the thermodynamics of the hydrogen release reaction from xLiH-yMg(NH2)(2) mixtures involving the composition ratios (x=2, y=1), (x=8, y=3), and (x=12, y=3), with special emphasis on the effect of the different intermediate steps. For all three mixing ratios of LiH/Mg(NH2)(2) we find that the hydrogen release is initiated by the same reaction with an enthalpy of 46.1 kJ/mol of H-2 in excellent agreement with recent experimental results. Additionally, we also investigated the substitution of LiH by MgH2 as reaction partner of Mg(NH2)(2) in the fully hydrogenated state.
Place, publisher, year, edition, pages
2008. Vol. 92, no 2, 021907- p.
IdentifiersURN: urn:nbn:se:uu:diva-96888DOI: 10.1063/1.2830703ISI: 000252470900039OAI: oai:DiVA.org:uu-96888DiVA: diva2:171618