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Electrochemical and in silico investigations into the corrosion inhibition of cyclic amino acids on tin metal in the saline environment
Surfaces and Interfaces ( IF 5.7 ) Pub Date : 2021-01-24 , DOI: 10.1016/j.surfin.2021.100966
Brahim El Ibrahimi , Ali Baddouh , Rachid Oukhrib , Souad El Issami , Zakaria Hafidi , Lahcen Bazzi

In the current study, the inhibition properties of three cyclic amino acids, namely Histidine (His), Tyrosine (Tyr) and Phenylalanine (Phe), have been investigated using electrochemical techniques for tin corrosion in stagnant 2% NaCl solution at different pH values. To shed more light on the inhibition mechanism, DFT-based computations and Monte Carlo-SAA simulations have been employed. The obtained data revealed that His and Phe compounds have shown the maximum of the inhibition effectiveness at pH 2 and 5, respectively. Besides, without exception, all studied inhibitors have exhibited higher prevention values at pH 5 as compared to pH 2, which was attributed to the ability of those compounds to form hydrogen bonds and interact effectively with the metal surface (SnO2) at pH 5. Furthermore, due to the complexity of the inhibition phenomena, the analysis of calculated intrinsic quantum parameters cannot be used to explain the almost observed inhibition behavior of the studied inhibitors set. On the other hand, agreeing with our results, the conjoint analysis of energetic and geometrical aspects of the adsorption of an inhibitor molecule onto the metal surface is required to get clear insights on the inhibition process.



中文翻译:

在盐环境中电化学和计算机模拟研究环状氨基酸对锡金属的腐蚀抑制作用

在当前的研究中,已经使用电化学技术研究了在pH值停滞的2%NaCl溶液中锡腐蚀的三种环状氨基酸(组氨酸(His),酪氨酸(Tyr)和苯丙氨酸(Phe))的抑制特性。为了更深入地了解抑制机制,已采用基于DFT的计算和Monte Carlo -SAA模拟。获得的数据表明,化合物分别在pH 2和5下显示出最大的抑制效果。此外,无一例外,所有研究的抑制剂在pH 5时均显示出比pH 2更高的预防值,这归因于这些化合物在pH 5时形成氢键并与金属表面(SnO 2)有效相互作用的能力。此外,由于抑制现象的复杂性,所计算的固有量子参数的分析不能用于解释所研究的抑制剂组几乎观察到的抑制行为。另一方面,与我们的结果一致,需要对抑制剂分子吸附到金属表面上的能量和几何方面进行联合分析,以便获得对抑制过程的清晰见解。

更新日期:2021-02-04
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