Abstract
Lithium amidoboranes show potential as hydrogen storage materials. The mechanism for production of LiNH 2BH 3 from LiH and NH 3BH 3 is studied using quantum chemical methods (MP2. CCSD(T)). The reaction is exothermic with a low energy barrier. Pathways of H 2 production from LiNH 2BH 3, NaNH 2NH 3 and (LiNH 2BH 3) 2 show that a H-transfer from B to Li or Na constitutes the rate-determining step. Substitution of one borane hydrogen by a more electron-donating group (OH and NH 2) tends to lower the energy barriers for H 2 release. Calculated results point out that LiNH 2BH 2OH and LiNH 2BH 2NH 2 can be considered as potentially promising materials for hydrogen storage.
Published Version
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