Modeling and scaling processes to generate high-pressure hydrogen (H₂) from ammonia 

The increasing world energy demand accelerates the depletion of fossil fuels, which consequently boosts the research and development of alternative and viable energy sources. Ammonia (NH3) is a dense, carbon-free energy and hydrogen vector. It can provide on-site hydrogen via catalytic decomposition or cracking.

Our work covers the fundamentals of microkinetics (using benchmark catalysts such as Ru-based and cheaper, novel alternatives such as Co-Ba-Ce-based) to reactor modeling.

We use DFT-guided and microkinetic modeling to help understand the rates and catalyst performance. Whereas the reactor modeling from the laboratory scale to the industrial scale mandates considering the heat-mass transfer effects for efficient implementation of the process.

• Develop a microkinetic modeling framework to analyze the catalyst performance and the effect of the role of promoters
• Dimensionless number analysis to transcend the scale of operation and scale up
• Using reactive computational fluid dynamics and process modeling: model and simulate an ammonia cracker unit at different scales, including a repurposed steam reformer
• Model and simulate different reactor configurations, such as packed bed reactors with and without membranes