Fig. 3: Potential-dependent energetics and solvation structure in CO₂ adsorption process.

a Two-dimensional FES as a function of the vertical distance of CO₂ from the surface (d) and O=C=O angle of CO₂ at PZC (left) and CP (right) conditions. The minimum free energy pathway from CO₂(aq) to ^*CO₂ is depicted with a white dashed line, and it is computed using the MEPSA (Minimum Energy Path Surface Analysis) package⁷⁹. b One-dimensional projection of the FES along the vertical distance of CO₂ from the surface, the statistical errors are calculated using the weighted-block average techniques as discussed in ref. ⁷⁷ and displayed with shaded colors in the plot. In the inset, the Ag slab is shown in light gray, C in dark gray, O in red, and H in white. c Histogram showing the distribution of the number of hydrogen bonds formed with CO₂ during the intermediate stage of the CO₂ adsorption process (2.25 Å < d < 2.75 Å).