Computational Study on the Mechanism of Hydrogen Storage in Hydroborane Systems

Abstract

The computational paper investigated the H2 release from ammonia borane (NH3BH3) using an iridium catalyst via Density Functional Theory (DFT). The study found the dehydrogenation reaction to be exothermic. Interestingly, a detailed potential energy surface scan showed no transition state barrier for the H2 abstraction step, indicating a barrier-less reaction under the simulated conditions. This work provides foundational data for future efforts to improve catalysts for hydrogen storage systems.