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Kun Wang, Jian-Guo Zhang, Tian-Tian Man, Man Wu, Shao-Wen Zhang, Tong-Lai Zhang and Li Yang Novel theoretical studies of the dehydrogenation of LiBH2NH3 International Journal of Quantum Chemistry 113

Version of Record online: 3 AUG 2012 | DOI: 10.1002/qua.24304

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For the first time an alternative dehydrogenation mechanism is reported for a alkali-metal aminoborane. Calculations lead to the determination of all the species involved in the reaction and their characterization using vibrational spectroscopy. The rate constants for these reactions are also determined theoretically. These results may open a new route for the development of new hydrogen storage materials.

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