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• W2079875904 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." @default.
• W2079875904 created "2016-06-24" @default.
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• W2079875904 date "2011-01-01" @default.
• W2079875904 modified "2023-10-17" @default.
• W2079875904 title "Hydrazine bisalane is a potential compound for chemical hydrogen storage. A theoretical study" @default.
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• W2079875904 doi "https://doi.org/10.1039/c1dt10472a" @default.
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