Adsorption of Ti on LiAlH 4 surfaces studied by band structure calculations

• Published in: Journal of alloys and compounds Vol. 373; no. 1; pp. 28 - 32
• Main Author: Løvvik, O.M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 2004
• Subjects: Alanates; Band structure calculations; Density functional theory; Hydrogen storage materials; Metal hydrides; Surfaces and interfaces; Hydrogen storage materials; Metal hydrides; Band structure calculations; Alanates; Density functional theory; Surfaces and interfaces
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2003.10.044

LiAlH 4 is a potential light-weight hydrogen storage material if hydrogenation can be made reversible. In NaAlH 4 this may be done by adding small amounts of Ti, but the same effect has not yet been observed in LiAlH 4. 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 (1 0 1) surfaces of LiAlH 4 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 AlH 4 complex at the surface.