Fig. 3: Comparison between electrode potential- and water configuration-dependent adsorption energies of a single water molecule on Au and graphene electrodes.
From: Ab initio theory of the nonequilibrium adsorption energy
The bias-dependent adsorption energies of a single water molecule \(\Delta {{\mathcal{F}}}_{{H}_{2}O}^{{V}_{b}}\) on the (a) Au and (b) graphene electrodes calculated for the H-down (blue triangles), H-up (green circles), and flat (red squares) configurations are presented as functions of the \(\overline{{OM}}\) distance. In each panel, the electric field corresponding to the electrode potential is presented, and the curves for energetically less stable geometries are shown translucent. Additionally, the energetically most stable water structures are displayed in the insets of the panels for the lowest electrode potential cases.
