Fig. 2: OS-ET reactions via cDFT-MD simulations.
From: Cation-induced changes in the inner- and outer-sphere mechanisms of electrocatalytic CO2 reduction
The schematic view of the Marcus theory, energy gap distributions, and key structures of diabatic states of OS-ET are shown at Au-water (a–c) and Au-water-2K (d–f) interfaces. In (a) and (d), the orange (blue) solid line is the adiabatic ground (excited) state while the black dashed lines are the two diabatic states (I and F) describing the initial and final states of CO2 and CO\({}_{2}^{-}\), respectively.
