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
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Creator |
Tsumuraya T.
Oguchi Tamio
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Source Title |
Journal of Alloys and Compounds
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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.
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Keywords |
energy storage materials
solid state reactions
enthalpy
crystal structure
first-principles calculation
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NDC |
Physics [ 420 ]
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Language |
eng
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Resource Type | journal article |
Publisher |
Elsevier B.V.
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Date of Issued | 2007-10 |
Rights |
Copyright(c) 2007 Elsevier B.V.
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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
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