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Paper
Phys. Chem. Chem. Phys., 2008, 10, 6104 - 6106, DOI: 10.1039/b807776b
Computational study of methyl derivatives of ammonia borane for hydrogen storage
Cheng-Hua Sun, Xiang-Dong Yao, Ai-Jun Du, L. Li, Sean Smith and Gao-Qing Lu
The structures and thermodynamic properties of methyl derivatives of ammonia–borane (BH3NH3, AB) have been studied with the frameworks of density functional theory and second-order Møller–Plesset perturbation theory. It is found that, with respect to pure AB, methyl ammonia–boranes show higher complexation energies and lower reaction enthalpies for the release of H2, together with a slight increment of the activation barrier. These results indicate that the methyl substitution can enhance the reversibility of the system and prevent the formation of BH3/NH3, but no enhancement of the release rate of H2 can be expected.
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