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

We investigated the free corrosion potential at an interface between Al electrode and aqueous NaCl solution (NaCl(aq)) under acidic conditions via density functional theory combined with effective screening medium reference interaction site model (ESM-RISM). Firstly, potentials for anodic cathodic reactions were obtained from grand profile as a function of electron chemical interface. Thereafter, we determined using Tafel extrapolation method. The results consistent previous experimental data. By controlling pH NaCl(aq), dependence potential, reasonably reproduce results. Our indicated that ESM-RISM method duly described environmental effect precisely potential. Therefore, application this presents efficient approach toward calculating various reactions.