Fig. 4: Theoretical calculations.
From: Asymmetric dinitrogen-coordinated nickel single-atomic sites for efficient CO2 electroreduction
a DFT calculated reaction free energy diagrams of NiN4, NiN2, and NiN2-CO for CO2RR. b Free energy diagrams of NiN4, NiN2 and NiN2-CO for HER. c, d Schematic illustration of the CO2RR process over NiN2 and NiN2-CO sites, respectively.
