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Updated: Sep 12, 2025
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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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Engineering graphyne-supported single-atom catalysts for efficient nitrogen reduction to ammonia: First-principles
Nahed H Teleb1, Yasmeen G Abou El-Reash2, Nuha Y Elamin2
1Electron Microscope and Thin Films Department, National Research Centre, El-Buhouth Str., Dokki, 12622, Giza, Egypt.
Journal of Molecular Graphics & Modelling
|August 8, 2025
Summary
Single-atom transition metals doped into graphyne show promise for sustainable ammonia production. Fe-GY and W-GY catalysts efficiently activate nitrogen and lower energy barriers for the electrochemical nitrogen reduction reaction.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Electrochemical nitrogen reduction reaction (N₂RR) offers sustainable ammonia synthesis.
- Challenges include inert N≡N bond activation and competing hydrogen evolution reaction (HER).
Purpose of the Study:
- Investigate N₂RR activity of graphyne (GY) doped with single-atom transition metals (Fe, Mo, Ru, W).
- Explore catalyst stability, electronic properties, N₂ activation, and reaction mechanisms.
- Identify design principles for efficient and selective electrochemical nitrogen fixation.
Main Methods:
- First-principles density functional theory (DFT) calculations.
- Systematic investigation of structural, electronic, and adsorption properties.
- Analysis of free energy profiles for N₂RR and HER.
Main Results:
- Fe-GY and W-GY exhibit high structural stability.
- Transition metal doping narrows bandgap and enhances catalytic potential.
- W-GY shows greatest N≡N bond elongation, indicating effective N₂ activation.
- Fe-GY and W-GY achieve favorable limiting potentials for N₂RR via the alternating mechanism.
- Mo-GY and W-GY show potential for suppressing HER and improving N₂RR selectivity.
Conclusions:
- Transition metal-doped graphyne is a versatile platform for single-atom catalysis.
- Fe-GY and W-GY are promising catalysts for electrochemical nitrogen fixation.
- Tuning transition metal choice can optimize selectivity and efficiency by managing N₂RR and HER pathways.
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