Computational study of methyl derivatives of ammonia borane for hydrogen storage

Sun, Cheng-Hua, Yao, Xiang-Dong, Du, Ai-jun, Li, L., Smith, Sean, & Lu, Gao-Qing (2008) Computational study of methyl derivatives of ammonia borane for hydrogen storage. Physical Chemistry Chemical Physics, 10(40), pp. 6104-6106.

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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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ID Code: 61149
Item Type: Journal Article
Refereed: Yes
DOI: 10.1039/b807776b
ISSN: 1463-9084
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2008 R S C Publications
Deposited On: 08 Jul 2013 02:27
Last Modified: 25 Jul 2013 05:02

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