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

Koichi Kano; Satoshi Hagiwara; Takahiro Igarashi; Minoru Otani

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arXiv · 2011.13571

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

Koichi Kano·Satoshi Hagiwara·Takahiro Igarashi·Minoru Otani

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Abstract

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

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Koichi Kano, Satoshi Hagiwara, Takahiro Igarashi, Minoru Otani. 2020-11-27. 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. https://arxiv.org/abs/2011.13571

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