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First-principles study on lithium and magnesium nitrogen hydrides for hydrogen storage

✍ Scribed by T. Tsumuraya; T. Shishidou; T. Oguchi

Book ID
116602186
Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
294 KB
Volume
446-447
Category
Article
ISSN
0925-8388

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An ab initio study within the density functional theory of the recently described reversible hydrogen storage reaction Mg(NH 2 ) 2 + 2LiH ⇔ Li 2 Mg(NH) 2 + 2H 2 has been conducted. The electronic structure, structural parameters, vibrational spectra, and enthalpies of formation of all the reactants