论文标题
通过密度功能理论与参考相互作用位点模型结合的Al电极和酸性水性NaCl溶液之间界面的游离腐蚀电位的研究
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
论文作者
论文摘要
我们通过密度功能理论结合了有效的筛选培养基和参考相互作用位点模型（ESM-RISM），在酸性条件下研究了Al电极和水溶液溶液（NaCl（aq））之间界面的游离腐蚀电位。首先，从界面上的电子化学电位的函数中获得了阳极和阴极腐蚀反应的电极电位。此后，我们使用塔菲尔外推法确定了游离腐蚀电位。游离腐蚀电位的结果与先前的实验数据一致。通过控制NaCl（aq）的pH，我们确定了游离腐蚀电位的pH依赖性，结果与实验结果很好地一致。我们的结果表明，ESM-rism方法适当地描述了酸性溶液的环境效应，并精确地确定了游离腐蚀电位。因此，这种方法的应用提出了一种有效的方法来计算各种反应的游离腐蚀潜力。
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.
