fig4
Figure 4. Evaluation of catalytic activity by DFT simulations. (A) Free energy diagram of eCO2RR pathway to CH4; Bader charge of (B) Cu-O4 and (C) Cu-N4 SAC; (D) ΔGH on Cu-O4 SAC, Cu (111), Cu-N4 SAC; (E) Limiting potentials of CH4, CO, CH3OH and HCOOH on Cu-O4 SAC. DFT: Density functional theory; eCO2RR: Electrocatalytic carbon dioxide reduction; CH4: Methane; SAC: single atom catalyst.
