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On the structural and energetic properties of the hydrogen absorber Li2Mg(NH)(2)
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2007 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 91, no 9Article in journal (Refereed) Published
Abstract [en]

The authors have performed density functional theory based calculations of several possible conformations for the crystal structure of Li2Mg(NH)(2) and they confirm the alpha phase, resolved from both x-ray and neutron diffraction data, as the ground-state configuration. It is also found that although the N-H bond is stronger in Li2Mg(NH)(2) than in Li2NH, hydrogen release from Li2Mg(NH)(2)/LiH mixture displays more favorable thermodynamics than that from the Li2NH/LiH mixture. The insights gained from this seemingly counterintuitive result should prove helpful in the search for promising hydrogen storage materials.(c) 2007 American Institute of Physics.

Place, publisher, year, edition, pages
2007. Vol. 91, no 9
Keyword [en]
storage, crystal, hydrides, imides, water
URN: urn:nbn:se:kth:diva-16920DOI: 10.1063/1.2775803ISI: 000249156100047ScopusID: 2-s2.0-34548431282OAI: diva2:334963
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Ahuja, Rajeev
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