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

Problem statement

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 the microkinetics (using benchmark catalysts such as Ru-based and cheaper, novel alternatives such as Co-Ba-Ce-based) to the 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

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