Ry. Solvent and electrolyte concentrations are directly specified in the Quantum Espresso input file, along with their MOL files containing site parameters. Two sets of calculations will be performed at concentrations of 0.1 M and 1.0 M. For more information about the ESM-RISM theory, the reader is redirected to the paper of Nishihara and Otani. Within the RISM framework, interactions between solvent sites and the solute atoms are described classically using a Lennard-Jones potential. As such, solvent and electrolyte and are the same for both water models. The detailed set of parameters for RISM sites in the water models are described in multiple studies, along with the electrolyte parameters for H 3 O + 77 and Cl -. In ESM-RISM the solvent is confined only in one part of the cell as shown in Figure , this is done by imposing different boundary conditions on each side of the cell. The solvent starting position can be specified using a Quantum Espresso keyword (laue_starting_right). This choice can be guided by an energy minimization scheme 63 or chosen arbitrarily. Because the first approach might give unphysical situations where the solvent starts far away from the metal, we place it between the two-right side outermost layers of the slab as done in previous studies. 58 Similarly, the expansion region for RISM correlation functions can be specified using another Quantum Espresso keyword (laue_expand_right) and has been chosen equal to 40 Å. The total size of the unit cell along the perpendicular direction is equal to 60 Å. For both models, a solvent temperature of 298.15 K was chosen, and the solvent energy cutoff was taken as four times the wavefunction cutoff; 3260 eV. The 3D-RISM convergence criteria for both models is set to 10 -6 Ry.