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Issue 34, 2011
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Hydrazine bisalane is a potential compound for chemical hydrogen storage. A theoretical study

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Abstract

Electronic structure calculations suggest that hydrazine bisalane (AlH3NH2NH2AlH3, alhyzal) is a promising compound for chemical hydrogen storage (CHS). Calculations are carried out using the coupled-cluster theory CCSD(T) with the aug-cc-pVTZ basis set. Potential energy surfaces are constructed to probe the formation of, and hydrogen release from, hydrazine bisalane which is initially formed from the reaction of hydrazine with dialane. Molecular and electronic characteristics of both gauche and transalhyzal are determined for the first time. The gauche hydrazine bisalane is formed from starting reactants hydrazine + dialane following a movement of an AlH3 group from AlH3AlH3NH2NH2 rather than by a direct attachment of a separate AlH3 group, generated by predissociation of dialane, to AlH3NH2NH2. The energy barriers for dehydrogenation processes from gauche and transalhyzal are in the range of 21–28 kcal mol−1, which are substantially smaller than those of ca. 40 kcal mol−1 previously determined for the isovalent hydrazine bisborane (bhyzb) system. H2 release from hydrazine bisalane is thus more favored over that from hydrazine bisborane, making the Al derivative an alternative candidate for CHS.

Graphical abstract: Hydrazine bisalane is a potential compound for chemical hydrogen storage. A theoretical study

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Publication details

The article was received on 20 Mar 2011, accepted on 25 May 2011 and first published on 21 Jul 2011


Article type: Paper
DOI: 10.1039/C1DT10472A
Citation: Dalton Trans., 2011,40, 8540-8548

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    Hydrazine bisalane is a potential compound for chemical hydrogen storage. A theoretical study

    V. S. Nguyen, S. Swinnen, J. Leszczynski and M. T. Nguyen, Dalton Trans., 2011, 40, 8540
    DOI: 10.1039/C1DT10472A

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