Computational study of methyl derivatives of ammonia borane for hydrogen storage.
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, 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.
Sun
Cheng-Hua
CH
ARC Centre of Excellence for Functional Nanomaterials, School of Engineering and Australian Institute of Bioengineering and Nanotechnology, The University of Queensland, QLD 4072, Australia.
Yao
Xiang-Dong
XD
Du
Ai-Jun
AJ
Li
L
L
Smith
Sean
S
Lu
Gao-Qing
GQ