Computational study of methyl derivatives of ammonia borane for hydrogen storage

Sun, Cheng-Hua, Yao, Xiang-Dong, Du, Ai-Jun, Li, Li, Smith, Sean and Lu, Gao-Qing (2008) Computational study of methyl derivatives of ammonia borane for hydrogen storage. Physical Chemistry Chemical Physics, 10 40: 6104-6106. doi:10.1039/b807776b


Author Sun, Cheng-Hua
Yao, Xiang-Dong
Du, Ai-Jun
Li, Li
Smith, Sean
Lu, Gao-Qing
Title Computational study of methyl derivatives of ammonia borane for hydrogen storage
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
1463-9084
Publication date 2008-09-03
Year available 2008
Sub-type Article (original research)
DOI 10.1039/b807776b
Open Access Status Not Open Access
Volume 10
Issue 40
Start page 6104
End page 6106
Total pages 3
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry
Collection year 2009
Language eng
Abstract 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.
Q-Index Code C1
Q-Index Status Confirmed Code

Document type: Journal Article
Sub-type: Article (original research)
Collections: 2009 Higher Education Research Data Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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Citation counts: TR Web of Science Citation Count  Cited 9 times in Thomson Reuters Web of Science Article | Citations
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Created: Tue, 17 Mar 2009, 12:27:54 EST by Mrs Jennifer Brown on behalf of Aust Institute for Bioengineering & Nanotechnology