Electrochemical C–N Coupling: A Review of Mechanistic Pathways and Computational Frameworks

Abstract

Electrochemical C–N coupling has emerged as a promising strategy for the sustainable synthesis of value-added chemicals derived from carbon- and nitrogen-containing feedstock such as CO₂, NO₃⁻, NO₂⁻, and N₂. Despite progress in the field, the selective formation of C–N bonds remains challenging because it requires simultaneous activation of both reactants while suppressing competing reaction pathways. Recent computational advances, including periodic density functional theory, grand-canonical and constant-potential methods, and data-driven catalyst screening, amongst others, have enabled improved mechanistic insights. These computational approaches have enabled the rational design of catalysts that co-stabilise carbon and nitrogen intermediates and preferentially promote C–N coupling over competing product formation. This review will highlight the current understanding of mechanistic and computational methods that drive the current discovery of catalysts capable of efficient electrochemical C–N coupling.