Molecular Dynamics Study of the Cu–Water IInterface in the Presence of Chlorine

As part of a program to model and explain the sensitivity of electron transfer reactions at metal iInterfaces to trace amounts of chloride in aqueous solutions, preliminary results on a direct dynamics model for the adsorption of chloride ion on a copper 100 surface in water are reported. The model predicts the charge state of the chlorine in water and vacuum correctly, but gives a solvation energy which is too large. Possible reasons for this are discussed.