Computational study of methyl derivatives of ammonia borane for hydrogen storage

Cheng-Hua Sun; Xiang-Dong Yao; Ai-Jun Du; L. Li; Sean Smith; Gao-Qing Lu

doi:10.1039/B807776B

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Physical Chemistry Chemical Physics

Issue 40, 2008

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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

Phys. Chem. Chem. Phys., 2008, 10, 6104-6106

DOI: 10.1039/B807776B
Received 07 May 2008, Accepted 14 Jul 2008
First published on the web 03 Sep 2008

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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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Cheng-Hua Sun
Xiang-Dong Yao
Ai-Jun Du
L. Li
Sean Smith
Gao-Qing Lu

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Physical Chemistry Chemical Physics

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