Fig. 4. Theoretically simulated the activity and selectivity of hydrocerussite.

a Reaction free energies of involved elementary reactions plot versus G_ad(*HCOO). b Two-dimensional map of activity and selectivity for CO₂RR. Different regions represent different products, and colors represent the negative ΔG of GDS measured as the label on the right side. c Free energy diagrams of CO₂RR into HCOOH under different experimental potentials; insets are structures of initial (IS), transition (TS) and final (FS) state of CO₂ protonation (1) and HCOOH formation (2); purple, red, gray, and white atoms are Pb, O, C, and H, respectively; green atoms represent H that participate in the reaction. d Experimental partial current density of formate (j_exp) versus theoretical charge transfer rate k (10⁻¹⁷ C ∙ s⁻¹ ∙ site⁻¹). Error bars correspond to the standard error of the mean.