Computational design of an Iridium based catalyst for releasing H2 from hydrogenated BN nanotubes

Abstract

Through carefully calibrated density functional studies we predict that Ir pincer complexes, previously known to effectuate simultaneous proton and hydride transfer from ammonia-borane under ambient conditions, are equally efficient catalysts for the concerted dehydrogenation and subsequent release of H₂ from hydrogenated boron nitride nanotubes overcoming free energy of activation accessible at room temperature.