Pioneering simulations in electrochemistry: the frontiers in first principles modelling

This DataSet contains information regarding the interaction of water molecules with metallic surfaces. In particular, we have reported the adsorption energy of a monolayer of water molecules on fcc metals: Au, Ag, Cu, Pt, Pd, Ni. The dataset contains also the work-function values for naked, polarisable salvation continuum model (PCM), single and double water layer together with the PCM. It is compared with standard metal standard reduction potentials.