Computational study of methyl derivatives of ammonia borane for hydrogen storage

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.