Comprehensive study on ammonia autothermal Reforming: From mathematical modeling and reactor design to optimization and process simulation

초록

In response to the urgent need for carbon neutrality, sustainable hydrogen production is a key research priority. Conventional hydrogen production methods face significant challenges in storage, efficiency, and cost, motivating the exploration of ammonia autothermal reforming (ATR) as a promising alternative for CO2-free hydrogen generation. This study developed a detailed mathematical model with 119 elementary reactions to capture the complex kinetics and energy balances of ammonia ATR. The model was validated against experimental data, achieving low error rates for both combustion (5.2%) and decomposition (3.5% for Ni, 2.6% for Ru catalysts). Key results include an optimized reactor design that cuts the feed preheating energy from 1050 kW to 553 kW—nearly a 47% reduction—while achieving hydrogen purities above 99.2% and reducing nitrogen oxide (NOX) emissions via optimized ammonia injection. Furthermore, a hybrid optimization strategy integrating artificial neural networks (ANN) with gradient-based methods was employed to refine reactor operation and catalyst performance. This approach ensured stable operation under variable conditions and enhanced overall economic feasibility. Notably, the novelty of this work lies in its integrated methodology—melding a reaction-detailed kinetic model with advanced hybrid optimization and rigorous process simulation, thereby providing a robust foundation for scalable, carbon–neutral hydrogen production from ammonia ATR. © 2026 The Korean Society of Industrial and Engineering Chemistry.

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