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Carbon Nanomaterials as Catalysts for Hydrogen Uptake and Release in NaAlH4
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2009 (English)In: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 9, no 4, 1501-1505 p.Article in journal (Refereed) Published
Abstract [en]

A synergistic approach involving experiment and first-principles theory not only shows that carbon nanostructures can be used as catalysts for hydrogen uptake and release in complex metal hydrides such as sodium alanate, NaAlH4, but also provides an unambiguous understanding of how the catalysts work. Here we show that the stability of NaAlH4 originates with the charge transfer from Na to the AlH4 moiety, resulting in an ionic bond between Na+ and AlH4- and a covalent bond between Al and H. Interaction of NaAlH4 with an electronegative substrate such as carbon fullerene or nanotube affects the ability of Na to donate its charge to AlH4, consequently weakening the Al-H bond and causing hydrogen to desorb at lower temperatures as well as facilitating the absorption of H-2 to reverse the dehydrogenation reaction. In addition, based on our experimental observations and theoretical calculations it appears the curvature of the carbon nanostructure plays a role in the catalytic process. Ab initio molecular dynamics simulation further reveals the time evolution of the charge transfer process.

Place, publisher, year, edition, pages
2009. Vol. 9, no 4, 1501-1505 p.
Keyword [en]
sodium aluminum hydrides, ti-doped naalh4, storage materials, oxide, clusters, nanotubes, alanates, behavior, transformations, desorption
URN: urn:nbn:se:kth:diva-18339DOI: 10.1021/nl803498eISI: 000265030000041ScopusID: 2-s2.0-65249146242OAI: diva2:336385
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2010-12-14Bibliographically approved

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Ahuja, Rajeev
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Materials Science and Engineering
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