Numerical investigation of sorption-enhanced ammonia synthesis for hydrogen storage: CFD modeling, experimental validation, and scale-up

Ammonia (NH 3 ) is increasingly recognized as a clean hydrogen (H 2 ) carrier due to its high H 2 content, carbon neutrality, and ease of storage and transport. Realizing its potential as an energy vector requires synthesis technologies that operate under mild conditions and are compatible with water electrolysis. This study develops a comprehensive computational fluid dynamics (CFD) model of sorption-enhanced NH 3 synthesis with alternating catalyst and sorbent layers, validated against experimental data, to elucidate the in-situ sorption effects. The model is subsequently employed to scale up the process and to optimize the operation conditions of a pilot-scale reactor. Results indicate a 66.8% increase in H 2 conversion with a six-layer configuration, while a 60-layer pilot reactor achieves over 90% conversion and 99.5% NH 3 capture in single-pass operation. These findings demonstrate the scalability and potential of sorption-enhanced NH 3 synthesis, providing a moderate and efficient pathway for H 2 storage and transport. • CFD modeling of an NH 3 synthesis–sorption integrated reactor. • In-situ NH 3 removal enhances conversion beyond equilibrium. • Multilayer catalyst–absorbent boosts conversion significantly • The up-scaling reactor achieves > 90% conversion in a single pass. • Parametric study identifies optimal operation conditions.