Related Experiment Video
Updated: Jan 11, 2026
08:40
Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
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No Time for Nitrides: How Cobalt Alloying Promotes Iron Catalysts for Ammonia Decomposition
Simone Perego1, Maximilian Purcel2,3, Yannick Baum4
1Atomistic Simulations, Italian Institute of Technology, Genova 16163, Italy.
ACS Catalysis
|November 19, 2025
Summary
Alloying iron catalysts with cobalt boosts ammonia decomposition for hydrogen production. This FeCo alloy enhances catalytic activity and prevents nitride formation, leading to more efficient and stable hydrogen generation.
Area of Science:
- Catalysis
- Materials Science
- Chemical Engineering
Background:
- Ammonia decomposition is crucial for hydrogen production.
- Iron catalysts are effective for ammonia synthesis but not ideal for decomposition due to nitride formation.
- Cobalt alloying in iron catalysts shows promise for enhanced ammonia decomposition.
Purpose of the Study:
- Investigate the microscopic origin of cobalt's promotional effect in iron-based ammonia decomposition catalysts.
- Understand the role of dynamical interactions on catalyst surfaces.
- Guide the rational design of efficient and stable catalysts.
Main Methods:
- Machine learning-based molecular dynamics simulations.
- Investigating key reactions in the catalytic cycle.
- Complementary transient decomposition experiments and desorption measurements.
- Long-term stability tests.
Main Results:
- Cobalt alloying in iron catalysts (FeCo) offers a dual promotional effect.
- Reduced free energy barrier for nitrogen recombination (rate-determining step).
- Suppressed nitrogen migration into the bulk, preventing iron nitride formation.
- FeCo alloys show enhanced activity and resistance to nitridation compared to iron.
- High ammonia conversion sustained over extended periods.
Conclusions:
- Cobalt alloying significantly improves the performance and stability of iron-based ammonia decomposition catalysts.
- Machine learning-guided molecular dynamics simulations provide crucial mechanistic insights.
- Understanding atomic-scale dynamics is key for designing superior catalysts.
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