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Modeling of the cathodic and anodic polarization curves of metals and alloys at an electronic level
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2022-08-04 , DOI: 10.1039/d2ta03338k Yaolei Han 1 , Guirong Su 2 , Junjun Zhou 2 , Ji-Chang Ren 2 , Fei Xue 1 , Huaiyu Hou 2 , Jinna Mei 1 , Wei Liu 2 , Tao Zhang 3
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2022-08-04 , DOI: 10.1039/d2ta03338k Yaolei Han 1 , Guirong Su 2 , Junjun Zhou 2 , Ji-Chang Ren 2 , Fei Xue 1 , Huaiyu Hou 2 , Jinna Mei 1 , Wei Liu 2 , Tao Zhang 3
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Accurate prediction of the cathodic and anodic polarization curves of metals and alloys remains a big challenge in the framework of density functional theory (DFT). Here, we propose a new strategy to simulate the polarization curves of Fe–Cr alloys by considering both the thermodynamics and kinetics of corrosion processes. For the anodic dissolution process, the electrode potential of the anode increases when more electrons are transferred to the cathode, and the resulting anodic activation energy caused by charge transfer shows an exponential relation with the anodic corrosion current. For the cathode hydrogen evolution reactions, the electrode potential decreases when more electrons are gained from the anode, and the cathode corrosion current increases with the increase in the cathodic activation energy. Based on our method, the determined Tafel slope (118.7 mV dec−1) shows an excellent agreement with the theoretical calculations obtained by the Tafel mechanism of the hydrogen reduction reaction (118 mV dec−1). Our proposed method, which largely relies on the DFT calculations, could be helpful for the design of many metals and alloys with better corrosion resistance.
中文翻译：
在电子水平上模拟金属和合金的阴极和阳极极化曲线
准确预测金属和合金的阴极和阳极极化曲线仍然是密度泛函理论 (DFT) 框架中的一大挑战。在这里，我们提出了一种新策略，通过考虑腐蚀过程的热力学和动力学来模拟 Fe-Cr 合金的极化曲线。对于阳极溶解过程，当更多的电子转移到阴极时，阳极的电极电位会增加，电荷转移引起的阳极活化能与阳极腐蚀电流呈指数关系。对于阴极析氢反应，当从阳极获得更多电子时，电极电位降低，阴极腐蚀电流随着阴极活化能的增加而增加。根据我们的方法，-1 ) 与通过氢还原反应的塔菲尔机制获得的理论计算结果(118 mV dec -1 ) 显示出极好的一致性。我们提出的方法在很大程度上依赖于 DFT 计算，可能有助于设计许多具有更好耐腐蚀性的金属和合金。
更新日期：2022-08-04
中文翻译：
在电子水平上模拟金属和合金的阴极和阳极极化曲线
准确预测金属和合金的阴极和阳极极化曲线仍然是密度泛函理论 (DFT) 框架中的一大挑战。在这里，我们提出了一种新策略，通过考虑腐蚀过程的热力学和动力学来模拟 Fe-Cr 合金的极化曲线。对于阳极溶解过程，当更多的电子转移到阴极时，阳极的电极电位会增加，电荷转移引起的阳极活化能与阳极腐蚀电流呈指数关系。对于阴极析氢反应，当从阳极获得更多电子时，电极电位降低，阴极腐蚀电流随着阴极活化能的增加而增加。根据我们的方法，-1 ) 与通过氢还原反应的塔菲尔机制获得的理论计算结果(118 mV dec -1 ) 显示出极好的一致性。我们提出的方法在很大程度上依赖于 DFT 计算，可能有助于设计许多具有更好耐腐蚀性的金属和合金。
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