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We investigated the free corrosion potential at an interface between an Alelectrode and an aqueous NaCl solution (NaCl(aq)) under acidic conditions viadensity functional theory combined with the effective screening medium andreference interaction site model (ESM-RISM). Firstly, the electrode potentialsfor the anodic and cathodic corrosion reactions were obtained from the grandpotential profile as a function of the electron chemical potential at theinterface. Thereafter, we determined the free corrosion potential using theTafel extrapolation method. The results of the free corrosion potential wereconsistent with previous experimental data. By controlling the pH of theNaCl(aq), we determined the pH dependence of the free corrosion potential, andthe results agreed well with the experimental results. Our results indicatedthat the ESM-RISM method duly described the environmental effect of an acidicsolution and precisely determined the free corrosion potential. Therefore, theapplication of this method presents an efficient approach toward calculatingthe free corrosion potential for various reactions.

Study on the free corrosion potential at an interface between an Al  electrode and an acidic aqueous NaCl solution through density functional  theory combined with the reference interaction site model