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Experimental and theoretical investigations of four amine derivatives as effective corrosion inhibitors for mild steel in HCl medium

机译：四胺衍生物作为HCl培养基中温和钢的有效腐蚀抑制剂的实验和理论研究

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Four amine derivative compounds were synthesized: 2-[(phenylamino)methyl]phenol, 2-{[(4-hydroxyphenyl)amino]methyl}phenol, 2-[(2-hydroxybenzyl)amino]benzonitrile and 2-{[(3-chlorophenyl)amino]methyl}phenol. The structure of the organic molecules was confirmed by FT-IR, ~(13) C NMR and ~(1) H NMR spectroscopy analyses. Their corrosion inhibition performances on mild steel in 1 M HCl were investigated using electrochemical measurements and surface analysis. Scanning electron microscopy analysis confirms the presence on the mild steel surface of a protective film of the as-prepared organic compounds, which depends on the substituent groups. Moreover, density functional theory and molecular dynamics simulation were employed in order to determine the adsorption mechanism and the position of amine derivative molecules towards the mild steel surface in an aggressive solution and to confirm the electrochemical results. The inhibition efficiency (IE) decreases with a decrease in concentration and the adsorption obeyed the Langmuir isotherm. The substitution of the OH group on the aromatic ring by Cl or CN increases IE to 90.23 and 92.56%, respectively. Molecular dynamics simulations attested that the four molecules were adsorbed on the Fe (110) surface in a flat position in the presence of water and HCl with high interaction between the different groups of the inhibitors and mild steel surface.
机译：合成四种胺衍生物化合物：2 - [（苯基）甲基]苯酚，2 - {[（4-羟基苯基）氨基]甲基}苯酚，2 - [（2-羟基苄基）氨基]苄腈和2 - {[（3 - 氯苯基）氨基]甲基}苯酚。通过FT-IR，〜（13）C NMR和〜（1）H NMR光谱分析来证实有机分子的结构。使用电化学测量和表面分析研究了在1M HCl中的温和钢上的腐蚀抑制性能。扫描电子显微镜分析证实了在制备的有机化合物的保护膜的温和钢表面上的存在，这取决于取代基。此外，采用密度函数理论和分子动力学模拟，以确定胺衍生物分子在侵蚀溶液中朝向低碳钢表面的吸附机理和位置，并确认电化学结果。抑制效率（IE）随着浓度的降低而降低，吸附性遵循Langmuir等温线。通过Cl或CN取代OH基团在芳环上的取代，分别增加到90.23和92.56％。分子动力学模拟证明，在水和HCl存在下，在水和HCl存在下具有高抑制剂和温和钢表面之间的高相互作用的平坦位置，在Fe（110）表面上被吸附在Fe（110）表面上。

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