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Emerging Atomistic Modeling Catalysts for C─N Electrocatalysis.

Weiting Bai¹, Huiyu Zeng¹, Fanjiao Chen¹

¹School of Chemistry and Molecular Engineering, Nanjing Tech University, Nanjing, 211816, China.

Advanced Materials (Deerfield Beach, Fla.)

|September 17, 2025

Summary

This summary is machine-generated.

Electrochemical C─N coupling offers a greener route to valuable chemicals. This review explores atomic-level catalysts to enhance selectivity and efficiency in these reactions.

Keywords:

atomic‐level catalysts electrochemical C─N coupling multiple active sites reaction intermediates

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Area of Science:

Electrochemistry
Catalysis
Organic Synthesis

Background:

Traditional chemical synthesis methods for urea and amides are energy-intensive and polluting.
Electrochemical C─N coupling presents a sustainable alternative but suffers from low selectivity and efficiency due to complex intermediates and competing reactions.

Purpose of the Study:

To systematically review the mechanisms of electrochemical C─N coupling reactions.
To discuss the design principles of atomic-level dispersed catalysts for improved selectivity and efficiency.
To highlight the role of characterization and theoretical calculations in advancing C─N electrocatalysis.

Main Methods:

Systematic review of electrochemical C─N coupling mechanisms.
Analysis of atomic-level catalyst designs, including single-atom and dual-atom catalysts with multiple active sites.
Examination of characterization techniques and theoretical calculations applied to C─N electrocatalysis.

Main Results:

Atomic-level dispersed catalysts, by modifying the local structure and composition around metal centers, enhance atomic efficiency and catalytic selectivity.
The review categorizes catalyst designs into dual-nucleus single-atom, dual-nucleus heterogeneous dual-atom, and dual-nucleus heteroatomic dual-atom catalysts.
Characterization and theoretical calculations are vital tools for understanding reaction intermediates and optimizing catalyst performance.

Conclusions:

Designing atomic-level catalysts with precisely controlled active sites is crucial for overcoming selectivity limitations in electrochemical C─N coupling.
Further research into catalyst design, mechanistic understanding, and advanced characterization is needed to realize the full potential of this sustainable synthesis method.