The distance between the center of mass of the ion and the surface (z 0 ) or the center of mass of the solvent molecule (r 0 ) was calculated using the Python library of the Atomic Simulation Environment (ASE). A number of adsorbent and aqueous complex parameters, such as adsorption energies (E ads ), binding ener-gies (G bind ) and distances (z 0 and r 0 ), were statistically averaged taking into account different conformations of the ions and solvent molecules.