Electrochemical C–N coupling: a review of mechanistic pathways and computational frameworks
Abstract
. 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.
Fields of Study & Subjects
Ammonia Synthesis and Nitrogen Reduction
CO2 Reduction Techniques and Catalysts
Radical Photochemical Reactions
Publication details
- Journal / source
- Chemical Communications
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 62
- Issue
- 37
- Pages
- 9364–9377
- Publication date
- 1 January 2026
- Language
- EN