Adsorption of Ti on LiAlH4 surfaces studied by band structure calculations

LiAlH4 is a potential light-weight hydrogen storage material if hydrogenation can be made reversible. In NaAlH4 this may be done by adding small amounts of Ti, but the same effect has not yet been observed in LiAlH4. To understand these mechanisms, detailed studies of the materials with and without...

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Bibliographic Details
Published in:Journal of alloys and compounds 2004-06, Vol.373 (1-2), p.28-32
Main Author: Lovvik, O M
Format: Article
Language:English
Subjects:
Applied sciences
Chemical and electrochemical properties
Energy
Energy. Thermal use of fuels
Exact sciences and technology
Materials and auxiliary equipments used in energy engineering
Metals. Metallurgy
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Summary:LiAlH4 is a potential light-weight hydrogen storage material if hydrogenation can be made reversible. In NaAlH4 this may be done by adding small amounts of Ti, but the same effect has not yet been observed in LiAlH4. To understand these mechanisms, detailed studies of the materials with and without the additive are necessary. In this study, two-dimensional slabs representing the open (0 1 0) and densely packed (101) surfaces of LiAlH4 have been used to model adsorption of titanium atoms on those surfaces. The results show that the Ti atom tends to move below the surface towards interstitial sites rather than binding to a Li ion or AlH4 complex at the surface.
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2003.10.044