Exploring Decentralized Ammonia Synthesis for Hydrogen Storage and Transport: A Comprehensive CFD Investigation with Experimental Validation and Parametric Study

Hydrogen energy plays a vital role in the transition towards a carbon-neutral society but faces challenges in storage and transport, as well as in production due to fluctuations in renewable electricity generation. Ammonia (NH3 ), as a carbon-neutral hydrogen carrier, offers a promising solution to the energy storage and transport problem. To realize its potential and support the development of a hydrogen economy, exploring NH3 synthesis in a decentralized form that integrates with distributed hydrogen production systems is highly needed. In this study, a computational fluid dynamics (CFD) model for the Ruthenium (Ru) catalysts-based Haber– Bosch reactor is developed. First, a state-of-the-art kinetic model comprehensively describing the complex catalytic reaction is assessed for its sensitivity and applicability to temperature, pressure and conversion. Then, the kinetic model is integrated into the CFD model, and its accuracy is verified through comparison with experimental data obtained from different Ru-based catalysts and operation conditions. Detailed CFD results for a given case are presented, offering a visual understanding of thermal gradients and species distributions inside the reactor. Finally, a CFD-based parametric study is performed to reveal the impacts of key operation parameters and optimize the NH3 synthesis reactor. The results show that the NH3 production rate is predominantly influenced by temperature, with a two-fold difference observed for every 30 ◦C variation, while pressure primarily affects the equilibrium. Additionally, the affecting mechanism of space velocity is thoroughly discussed and the best value for efficient NH3 synthesis is found to be 180,000 h−1. In conclusion, the CFD model and simulation results provide valuable insights for the design and control of decentralized NH3 synthesis reactor and operation, contributing to the advancement of sustainable energy technologies.