Electrochemical C-N coupling: a review of mechanistic pathways and computational frameworks

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