Cyclic amine-borane adducts [CnH2n+1N·BH3 (n = 2–6)] as chemical hydrogen storage systems: a computational analysis

Abstract

A detailed theoretical analysis of the cyclic amine-borane adducts has been performed to explore their efficiency towards hydrogen storage. The proton affinities, gas phase basicities and heats of formation of cyclic amines, e.g., aziridine, azetidine, pyrrolidine, piperidine and azepane are calculated at the G4MP2 level. The thermodynamic properties of the borane adducts of these five cyclic aliphatic amines and their associated dehydrogenated products are also investigated. The potential energy surface (PES) associated with the dehydrogenation reaction of all these cyclic amine-borane systems has also been explored. The dehydrogenation reaction enthalpies being close to thermoneutral for all these five ring compounds indicate their potentiality as efficient hydrogen storage materials.