Transition Metal Catalysed Amineborane Dehydrogenation

Amineboranes, R₂NH-BH₃­, have attracted a lot of interest as potential chemical H₂ storage vectors. A number of homogeneous transition metal catalysts have been developed that can facilitate the dehydrogenation of amineboranes, thus releasing H₂ gas for potential fuel applications.  A major problem, however, is the difficulty in recycling the R₂N=BH₂ aminoborane products that are formed. These undergo a range of reactions, including polymerisation and further dehydrogenation to give stable BN-containing compounds that are not amenable to recycling with H₂.  The origin aim for recyclable amineborane fuels has yet to be realised, although in some case the inorganic polymers are themselves of interest.

This project will use computational modelling based on density functional theory to look at the fate of the aminoborane products formed upon amineborane dehydrogenation.  Molecular Rh and Ir catalysts of the type [M(PR₃)₂(H)₂(R₂NH-BH₃)]⁺ (M = Rh, Ir; R = Me, Cy) will be considered.   The context of the project relates to the hydrogen economy and the production of sustainable alternative fuel technologies.