In most cases, the water molecules retain their molecular structure and do not dissociate during the DFT-MD simulations. On Rh, however, a spontaneous dissociation to H 3 O + and OH -was observed. The charge analysis (see Supplementary material, Figure ) showed that the dissociation is due to the charge polarization at the interface as an electron transfer event from the water to the Rh surface was observed. The electron transfer effectively removes one electron from the water film which was followed by autoionization of a water molecule and emergence of a neutral OH fragment and a proton in water. As the computed potential of zero for the Pd(111) is in a good agreement with the experimental value (see Figure ), the simulated systems with one OH fragment is expected to be a good model for the Rh(111)-water interface.