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

Tsumuraya T.

Shishidou Tatsuya

Oguchi Tamio

Journal of Alloys and Compounds

We have investigated the fundamental properties such as structural stability, heat of formation and electronic structure of lithium and magnesium nitrogen hydrides, LiNH2, Mg(NH2)(2) and Li2NH, by means of the first-principles calculations using highly precise all-electron full-potential linear augmented plane wave method. The heats of formation involved in the reactions Li2NH + H-2 <-> LiNH2 + LiH are estimated as -63 kJ/mol H-2 within generalized gradient approximation and -71 kJ/mol H-2 within local density approximation. Furthermore, we also obtain heats of formation concerning two elementary reactions given by an ammonia mediated model for H-2 desorption mechanism.

energy storage materials

solid state reactions

enthalpy

crystal structure

first-principles calculation

Physics [ 420 ]

eng

Elsevier B.V.

Copyright(c) 2007 Elsevier B.V.

[ISSN] 0925-8388

[DOI] 10.1016/j.jallcom.2007.02.159

[NCID] AA10817249

[DOI] http://dx.doi.org/10.1016/j.jallcom.2007.02.159 isVersionOf