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A density functional theory study of Ti-doped NaAlH4 clusters

Marashdeh, A. , Olsen, R.A. , Løvvik, O.M. , Kroes, G.-J.
Chemical physics letters, Vol. 426 (2006), 180-186
Publ. year
2006
Publ. type
article
Abstract
Density functional theory calculations have been performed on Ti-doped NaAlH4 clusters. First the electronic structure and stability of undoped clusters of different size and shape were studied, and then one of these clusters was chosen as a model system for a nano-sized NaAlH4 particle. A Ti atom added to the surface of this model preferably substituted a lattice Na near the surface, when using the NaAlH4 cluster with Ti adsorbed as the reference system and keeping the substituted atoms within the model. This may be a first step towards a model explaining the role of Ti during dehydrogenation and hydrogenation.
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