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Résumé :
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The ternary Li—M—N—H systems, in which one of the Li sites in LiNH2 was substituted by transition metals (Ti, Cr, Fe, or Ni), were calculated with a first principle to explore new ternary systems for hydrogen storage. In order to evaluate their properties of hydrogen storage, the electronic structures, N—H chemical bonds, and thermodynamics of these systems were extensively computed and analyzed. In contrast to the Li—N—H system, these results proved a favorable energy cost to break the N-H bond and dissociate the H atom from these ternary amides. Of particular interest, there was a significant improvement in thermodynamics of the Li-Ti-N-H system, which had a reaction enthalpy of -46.6 kJ/mol compared with that of -75.67 kJ/mol in the Li—N—H system.
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