Chemical physics letters vol:489 issue:4-6 pages:148-153
Lithium amidoboranes show potential as hydrogen storage materials. The mechanism for production of LiNH2BH3 from LiH and NH3BH3 is studied using quantum chemical methods (MP2. CCSD(T)). The reaction is exothermic with a low energy barrier. Pathways of H-2 production from LiNH2BH3, NaNH2NH3 and (LiNH2BH3)(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 NH2) tends to lower the energy barriers for H-2 release. Calculated results point out that LiNH2BH2OH and LiNH2BH2NH2 can be considered as potentially promising materials for hydrogen storage. (C) 2010 Elsevier B. V. All rights reserved.