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两种咪唑衍生物对硫酸介质中低碳钢腐蚀抑制作用的量子化学及实验评估

Quantum chemical and experimental evaluation of the inhibitory action of two imidazole derivatives on mild steel corrosion in sulphuric acid medium.

作者信息

Ouakki M, Galai M, Rbaa M, Abousalem A S, Lakhrissi B, Rifi E H, Cherkaoui M

机构信息

Laboratory of Materials, Electrochemistry and Environment (LMEE), Faculty of Sciences, Ibn Tofail University, PB. 133-14000, Kenitra, Morocco.

Laboratory of Materials Engineering and Environment: Modelling and Application (LMEEMA), Faculty of Sciences, Ibn Tofail University, PB. 133-14000, Kenitra, Morocco.

出版信息

Heliyon. 2019 Nov 20;5(11):e02759. doi: 10.1016/j.heliyon.2019.e02759. eCollection 2019 Nov.

DOI:10.1016/j.heliyon.2019.e02759
PMID:31768434
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6872799/
Abstract

The adsorption and corrosion inhibition properties of two imidazole derivatives namely, 2-(4-chlorophenyl)-1,4,5-triphenyl-1H-imidazole (IM-Cl) and 1,4,5-triphenyl-2-(p-tolyl)-1H-imidazole (IM-CH) for mild steel in 0.5 M HSO solution are studiedby electrochemical and computational calculations. The results obtained from the electrochemical methods show that IM-Cl and IM-CHimparted high resistance and behave as mixed type inhibitors. Inhibition efficiency (IE %) increases with the increase of inhibitors concentration to attain 96 % and 91% at 10 M of IM-Cl and IM-CH respectively. EISdatais analyzed to model the inhibition process through appropriate equivalent circuit model. Thermodynamic and kinetic parameters controlling the adsorption process are calculated and discussed. DFT calculations are carried out at the B3LYP levels of theory with 6-31G (d,p) basis stein gas and aqueous phase for neutral and protonated forms. Quantum chemical calculations section of the study provides enough calculation and discussion on the relationship between corrosion inhibition and global reactivity descriptors.

摘要

通过电化学和计算方法研究了两种咪唑衍生物，即2-(4-氯苯基)-1,4,5-三苯基-1H-咪唑(IM-Cl)和1,4,5-三苯基-2-(对甲苯基)-1H-咪唑(IM-CH)在0.5 M HSO溶液中对低碳钢的吸附和缓蚀性能。电化学方法所得结果表明，IM-Cl和IM-CH具有高电阻，表现为混合型缓蚀剂。缓蚀效率(IE %)随着缓蚀剂浓度的增加而提高，在10 M的IM-Cl和IM-CH时分别达到96 %和91%。通过适当的等效电路模型对EIS数据进行分析以模拟缓蚀过程。计算并讨论了控制吸附过程的热力学和动力学参数。在B3LYP理论水平上，采用6-31G(d,p)基组对中性和质子化形式的气态和水相进行了DFT计算。该研究的量子化学计算部分对缓蚀作用与整体反应性描述符之间的关系进行了充分的计算和讨论。

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