Molecular mechanism of hydrogen release reactions: Topological analysis using the electron localization function

There is significant interest in the development of new materials for chemical hydrogen storage for the transportation sector. Electronic structure calculations using various methods, reveal that the borane molecule (BH3) could act as an efficient bifunctional acid-base catalyst in the H2-elimination reactions of XHnYHn systems (X, Y = B, C, N). Such a catalyst is needed as the elimination of H2 from isoelectronic ethane and borane amine compounds, proceeds with an energy barrier much higher than that of the A-B bond energy. The catalytic effect of BH3 has been probed by an analysis of the electronic densities of the transition structures using the atoms-in-molecules (AIM) and electron localization function (ELF) approaches.