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.
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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|Item Type:||Journal Article|
|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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