Journal
CHEMICAL PHYSICS LETTERS
Volume 426, Issue 1-3, Pages 180-186Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2006.05.098
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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. (c) 2006 Elsevier B.V. All rights reserved.
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