This title appears in the Scientific Report : 2007 
Hydrogen dynamics in Na3AIH6: A combined density functional theory and quasielastic neutron scattering study
Voss, J.
Jacobson, H.S. / Zamponi, M. / Lefmann, K. / Vegge, T. / Shi, Q.
JCNS; JCNS
Streumethoden; IFF-4
Neutronenstreuung; IFF-5
The @journal of physical chemistry / B, 111 (2007) S. 3886
Washington, DC Soc. 2007
3886
17388555
10.1021/jp0667036
Journal Article
Großgeräte für die Forschung mit Photonen, Neutronen und Ionen (PNI)
Kondensierte Materie
Journal of Physical Chemistry B 111
Aluminum Compounds: chemistry
Hydrogen: chemistry
Models, Chemical
Neutrons
Quantum Theory
Scattering, Radiation
Sensitivity and Specificity
Sodium Compounds: chemistry
Temperature
Aluminum Compounds
Sodium Compounds
Hydrogen
J
Please use the identifier: http://dx.doi.org/10.1021/jp0667036 in citations.

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520 |a Understanding the elusive catalytic role of titanium-based additives on the reversible hydrogenation of complex hydrides is an essential step toward developing hydrogen storage materials for the transport sector. Improved bulk diffusion of hydrogen is one of the proposed effects of doping sodium alanate with TiCl3, and here we study hydrogen dynamics in doped and undoped Na3AlH6 using a combination of density functional theory calculations and quasielastic neutron scattering. The hydrogen dynamics is found to be vacancy mediated and dominated by localized jump events, whereas long-range bulk diffusion requires significant activation. The fraction of mobile hydrogen is found to be small for both undoped and doped Na3AlH6, even at 350 K, and improved hydrogen diffusion as a result of bulk-substituted titanium is found to be unlikely. We also propose that previously detected low-temperature point defect motion in sodium alanate could result from vacancy-mediated sodium diffusion. 
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650 2 |2 MeSH  |a Hydrogen: chemistry 
650 2 |2 MeSH  |a Models, Chemical 
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