First-principles study on lithium and magnesium nitrogen hydrides for hydrogen storage
JAlCom_446_323.pdf 415 KB
energy storage materials
solid state reactions
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.
Journal of Alloys and Compounds
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Copyright(c) 2007 Elsevier B.V.
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Graduate School of Advanced Sciences of Matter