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.