2026-03-08T23:44:41Z https://hiroshima.repo.nii.ac.jp/oai

oai:hiroshima.repo.nii.ac.jp:02007178 2025-02-21T09:24:26Z 1730444907710

First-principles study on lithium and magnesium nitrogen hydrides for hydrogen storage Tsumuraya, T. Shishidou, Tatsuya Oguchi, Tamio energy storage materials solid state reactions enthalpy crystal structure first-principles calculation 420 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. http://purl.org/coar/resource_type/c_6501 Elsevier B.V. 2007-10 AO 0925-8388 AA10817249 323 Journal of Alloys and Compounds 446 327 323 Journal of Alloys and Compounds https://hiroshima.repo.nii.ac.jp/records/2007178 eng 10.1016/j.jallcom.2007.02.159 http://dx.doi.org/10.1016/j.jallcom.2007.02.159 open access Copyright(c) 2007 Elsevier B.V.