Theoretical investigation on diatomic copper catalysts coordinated with nitrogen, boron, and sulfur for electrocatalytic CO₂ reduction

Due to their more complicated and adaptable atomic structure than single atom catalysts, diatomic catalysts are considered as promising catalysts for CO₂ reduction reactions (CO₂RR). In this paper, we investigate the performance of dual Cu atom catalysts coordinated with N, B and S for CO₂RR. We have performed a comprehensive analysis of 45 catalyst configurations, Cu₂-N_xM_y-Z (M = B or S), focusing on their structural stability, thermodynamic stability, and electrochemical performance. Our results show that the catalysts exhibit excellent stability and selectivity for CO₂RR, with specific configurations showing low limiting potentials for the production HCOOH, CO, CH₃OH and CH₄. In particular, the HCOOH shows an apparent product activity with a low limiting potential. The electronic structures and adsorption properties resulting from the coordination of B and S showed an increaseing electron density around metal atoms, facilitating the adsorption of key intermediates. This study provides insight into the design of efficient catalysts for CO₂RR, thereby advancing sustainable chemical production and environmental remediation.