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

Journal of Alloys and Compounds Volume 446 Page 323-327 published_at 2007-10
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Title ( eng )
First-principles study on lithium and magnesium nitrogen hydrides for hydrogen storage
Creator
Tsumuraya T.
Oguchi Tamio
Source Title
Journal of Alloys and Compounds
Volume 446
Start Page 323
End Page 327
Abstract
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.
Keywords
energy storage materials
solid state reactions
enthalpy
crystal structure
first-principles calculation
NDC
Physics [ 420 ]
Language
eng
Resource Type journal article
Publisher
Elsevier B.V.
Date of Issued 2007-10
Rights
Copyright(c) 2007 Elsevier B.V.
Publish Type Author’s Original
Access Rights open access
Source Identifier
[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