Hollóczki, OldamurNurbanu, Koc2026-01-082026-01-082025-11-27https://hdl.handle.net/2437/401805The 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.30enHydrogen StorageIridium-based CatalystCatalysisAminoborane (DehydrogenationChemistry::Physical ChemistryHozzáférhető a 2022 decemberi felsőoktatási törvénymódosítás értelmében.