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| - Density Functional Theory Study of the TiH2 Interaction with a NaAlH4 Cluster
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| Abstract
| - To understand the role of titanium in catalyzing the de/rehydrogenation reactions in NaAlH4, it is necessary to determine the composition and structure of the catalytically active species that is (are) formed during ball milling and de/rehydrogenation reactions. One of the species that is thought to be catalytically active is TiH2. We have performed a density functional theory study of TiH2 interacting with a NaAlH4 cluster. First, a TiH2 molecule was adsorbed on the (001) surface of NaAlH4 in different sites. Next, the TiH2 molecule or its Ti atom was moved inside the cluster either by exchanging the whole TiH2 molecule with Na or Al or by exchanging only the Ti atom with Na or Al and leaving the two hydrogen atoms on the surface together with the exchanged atom. Our calculations suggest that, when restricting the possible outcomes to adsorption, TiH2 adsorbs on the surface above a Na site, pushing the Na atom subsurface. However, exchanging the whole TiH2 unit with the subsurface displaced Na atom is favorable compared to leaving the TiH2 on the surface. All other investigated exchanges were found to be less stable than TiH2 adsorbed on the surface. The results are consistent with a zipper model that we recently proposed.
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| - TiH2 Interaction with NaAlH4 Cluster
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