Copper Dimer Anchored in g‐CN Monolayer as an Efficient Electrocatalyst for CO 2 Reduction Reaction: A Computational Study

Abstract Electrocatalytic CO 2 reduction (CO 2 RR) into value‐added energy carriers is of utmost importance due to rising emissions of CO 2 and depleting energy resource. The search and design of effective, stable, and low‐cost electrocatalysts are crucial but face huge challenges. Here, the potential of copper dimer anchored in g‐CN (Cu 2 @CN) monolayer as electrocatalyst for CO 2 RR is systematically evaluated by means of density functional theory calculations. The computational results indicate that the Cu 2 @CN monolayer possesses superior catalytic activity for the conversion of CO 2 to HCOOH and C 2 H 4 with low limiting potential (−0.16 and −0.52 V, respectively), outperforming the corresponding single‐atom counterpart (Cu@CN). Considering the myriad of unexplored dimers anchored in/on g‐CN monolayer and their potential catalytic applications, this work provides a useful guidance for future studies.