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ID 21472
file
creator
Tsumuraya, T.
Oguchi, Tamio
subject
energy storage materials
solid state reactions
enthalpy
crystal structure
first-principles calculation
NDC
Physics
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.
journal title
Journal of Alloys and Compounds
volume
Volume 446
start page
323
end page
327
date of issued
2007-10
publisher
Elsevier B.V.
issn
0925-8388
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright(c) 2007 Elsevier B.V.
relation is version of URL
http://dx.doi.org/10.1016/j.jallcom.2007.02.159
department
Graduate School of Advanced Sciences of Matter



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