Enhanced corrosion resistance of mild steel in 1 M HCl solution by trace amount of 2-phenyl-benzothiazole derivatives: Experimental, quantum chemical calculations and molecular dynamics (MD) simulation studies

被引：307
|
作者：
Salarvand, Zohreh [1 ]
Amirnasr, Mehdi [1 ]
Talebian, Milad [2 ]
Raeissi, Keyvan [2 ]
Meghdadi, Soraia [1 ]
机构：
[1] Isfahan Univ Technol, Dept Chem, Esfahan 8415683111, Iran
[2] Isfahan Univ Technol, Dept Mat Engn, Esfahan 8415683111, Iran
来源：
CORROSION SCIENCE | 2017年 / 114卷
关键词：
Mild steel; Polarization; EIS; Weight loss; Modeling study; Acid inhibition; HYDROCHLORIC-ACID SOLUTION; SCHIFF-BASE MOLECULES; CARBON-STEEL; SULFURIC-ACID; THEORETICAL EVALUATION; STAINLESS-STEEL; BENZOTHIAZOLE DERIVATIVES; INHIBITION PROPERTIES; ADSORPTION; BENZIMIDAZOLE;
D O I：
10.1016/j.corsci.2016.11.002
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The inhibition performance of 2-(2'-hydroxylphenyl)benzothiazole, (1), 2-(2',5'-dihydroxyphenyl)benzothiazole, (2), and (4-benzothiazole-2-yl-phenyl)-dimethyl-amine, (3), has been investigated for mild steel in 1 M HCI. Notably, compound 3 shows 95% inhibition efficiency at 50 ppm (by weight) concentration. The adsorption of these compounds obeys the Langmuir adsorption isotherm with predominately chemisorption for 3 and comprehensive for 1 and 2. Quantum chemical calculations predicted an inhibition order of 3 > 2 > 1, is at odds with the experimental order due the structural effects. Molecular dynamic simulation revealed a nearly flat configuration for molecules on metal surface with negative binding energies in a sequence agreed by the experiments, 3 >1 >2. (C) 2016 Elsevier Ltd.All rights reserved.
引用
收藏
页码：133 / 145
页数：13
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