Thermochemistry and crystal structures of lithium, sodium and potassium alanates as determined by ab initio simulations

Crystal structures and reaction energies of lithium, sodium and potassium alanates are studied. By using a simulated annealing procedure we are able to pin down until recently unknown crystal structures for Li 3AlH 6 and KAlH 4. The calculated enthalpy changes for the decomposition of the alanates a...

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Bibliographic Details
Published in:Journal of alloys and compounds 2004-06, Vol.372 (1), p.92-96
Main Authors: Chung, Sai-Cheong, Morioka, Hiroyuki
Format: Article
Language:English
Subjects:
Alkaline metal alanates
Alloys
Applied sciences
Condensed matter: structure, mechanical and thermal properties
Crystal structure and symmetry
Electronic structure
Energy
Energy. Thermal use of fuels
Exact sciences and technology
Hydrogen storage materials
Materials and auxiliary equipments used in energy engineering
Physics
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
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Summary:Crystal structures and reaction energies of lithium, sodium and potassium alanates are studied. By using a simulated annealing procedure we are able to pin down until recently unknown crystal structures for Li 3AlH 6 and KAlH 4. The calculated enthalpy changes for the decomposition of the alanates agree well with that of the experiments.
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2003.09.130