On the structural and energetic properties of the hydrogen absorber Li2Mg(NH)2
2007 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 91, no 9, 091924- p.Article in journal (Refereed) Published
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 α 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.
Place, publisher, year, edition, pages
2007. Vol. 91, no 9, 091924- p.
Inorganic compounds, Theory of crystal structure, crystal symmetry, calculations and modeling
IdentifiersURN: urn:nbn:se:uu:diva-96887DOI: 10.1063/1.2775803ISI: 000249156100047OAI: oai:DiVA.org:uu-96887DiVA: diva2:171617