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Updated: Jan 11, 2026
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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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Transition Metal-Embedded C4N4 Octahedral Rings as Highly Efficient Electrocatalysts for NO to NH3 Conversion: A
Hong Wang1, Yunfei Ma1, Jinkun Bai1
1School of Physics and Materials Science, Changji University, Changji 831100, China.
Langmuir : the ACS Journal of Surfaces and Colloids
|November 10, 2025
Summary
Researchers screened 24 transition metal catalysts for electrochemical nitric oxide (NO) reduction to ammonia (NH3). Chromium-based C4N4 (Cr-C4N4) showed the highest efficiency and selectivity for converting NO to NH3.
Area of Science:
- Computational materials science
- Catalysis
- Environmental chemistry
Background:
- Rising nitric oxide (NO) pollution necessitates efficient conversion methods.
- Growing demand for ammonia (NH3) drives research into sustainable synthesis.
- Electrochemical NO reduction to NH3 (NORR) is a key area for pollution control and green chemistry.
Purpose of the Study:
- To systematically evaluate 24 transition metal monatomic catalysts for electrochemical NO reduction to NH3.
- To identify the most promising catalyst for efficient and selective NH3 production.
- To provide theoretical guidance for designing novel single-atom catalysts.
Main Methods:
- High-throughput first-principles calculations were employed to screen 24 transition metal-C4N4 catalysts.
- A five-step screening strategy assessed adsorption strength, reaction barriers, and product selectivity.
- Machine learning and the SISSO algorithm were used to correlate descriptors with reaction thermodynamics.
Main Results:
- Chromium-based C4N4 (Cr-C4N4) emerged as the top-performing catalyst.
- Cr-C4N4 exhibits the lowest limiting potential (UL = -0.10 eV) for NO reduction.
- This catalyst demonstrates excellent thermodynamic stability and high selectivity for NH3 generation.
Conclusions:
- Cr-C4N4 is a highly promising single-atom catalyst for electrochemical NO to NH3 conversion.
- The study establishes a clear correlation between catalyst descriptors and reaction performance.
- Findings offer valuable theoretical insights for designing efficient C4N4-supported catalysts.
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