Tuning the Coordination Structure of CuNC Single Atom Catalysts for Simultaneous Electrochemical Reduction of CO 2 and NO 3 – to Urea

Abstract Closing both the carbon and nitrogen loops is a critical venture to support the establishment of the circular, net‐zero carbon economy. Although single atom catalysts (SACs) have gained interest for the electrochemical reduction reactions of both carbon dioxide (CO 2 RR) and nitrate (NO 3 RR), the structure–activity relationship for Cu SAC coordination for these reactions remains unclear and should be explored such that a fundamental understanding is developed. To this end, the role of the Cu coordination structure is investigated in dictating the activity and selectivity for the CO 2 RR and NO 3 RR. In agreement with the density functional theory calculations, it is revealed that Cu‐N 4 sites exhibit…

• NC
  National Computational Infrastructure
• AG
  Australian Government
• AC
  Analytical Center for the Government of the Russian Federation
• UO
  University of New South Wales
• UO
  University of Sydney
• AR
  Australian Research Council

  Awards: IH180100020, IC200100023
• NC
  National Cancer Institute