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.research results using these data are published at https://doi.org/10.1016/j.coelec.2018.03.013