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Electronic Structure and Hydrogen Desorption in NaAlH4

Published online by Cambridge University Press:  01 February 2011

S. Li ,
P. Jena ,
C. M. Araujo  and
R. Ahuja
S. Li
Affiliation:
Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284–2000 USA
P. Jena
Affiliation:
Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284–2000 USA
C. M. Araujo
Affiliation:
Condensed Matter Theory Group, Department of Physics, Uppsala University, Box530, SE-751 21 Uppsala, Sweden
R. Ahuja
Affiliation:
Condensed Matter Theory Group, Department of Physics, Uppsala University, Box530, SE-751 21 Uppsala, Sweden
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Abstract

First principles calculations based on gradient corrected density functional theory are carried out to understand the electronic structure and mechanisms responsible for desorption of hydrogen from Ti doped and vacancy containing sodium-alanate (NaAlH4). The energy necessary to remove a hydrogen atom from Ti doped NaAlH4 is significantly smaller than that from pristine NaAlH4 irrespective of whether Ti substitutes the Na or the Al site. However, the presence of Na and Al vacancies is shown to play an even more important role: The removal of hydrogen associated with both Na and Al vacancies is found to be exothermic. It is suggested that this role of vacancies can be exploited in the design and synthesis of complex light metal hydrides suitable for hydrogen storage.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 837: Symposium N – Materials for Hydrogen Storage – 2004 , 2004 , N2.5
Copyright
Copyright © Materials Research Society 2005

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References

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