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