H₂ Production from Ammonia Borane: Integrating Experiments, Computational Fluid Dynamics, and Statistical Analysis for Predicting and Optimizing Process and Reactor Design

Abstract In this study, an iridium catalyst (Ir/Ni 10 Ce) was used for the catalytic hydrolysis of ammonia borane (AB). The parameters tested were temperature, stirring rate, AB concentration, and AB‐to‐catalyst molar ratio. By integrating a simple Langmuir–Hinshelwood kinetic in a computational fluid dynamics (CFD) simulation, the experimental results were validated with a maximum error of 13% observed at only two experimental conditions, while on the rest it was lower than 10%, showcasing the robustness of the model. In all experimental cases, AB resulted in over 85% H 2 yield. Statistical analysis was also implemented to uncover the effect of the four main factors: temperature, stirring rate, AB concentration, and substrate (AB) to catalyst ratio, on the three response variables: reaction time, TOF, and H 2 yield. Radar plots are also presented, illustrating how two‐factor interaction influences the response variables. By combining temperature with either concentration or catalyst amount, a profound effect on the reaction time was observed. The combination of experimental work along with computational work of CFD and statistical analysis can significantly enhance a reaction process by targeting the most impactful factors, allowing experiments with optimized reaction conditions for better results in terms of H 2 yield and catalytic performance. Considering also the interaction of the variables enables further process optimization by focusing on specific parameter combinations without wasting resources.