Experimental and Theoretical Study on the Inhibition Performances of Quinoxaline and Its Derivatives for the Corrosion of Mild Steel in Hydrochloric Acid
Experimental and Theoretical Study on the Inhibition Performances of Quinoxaline and Its Derivatives for the Corrosion of Mild Steel in Hydrochloric Acid
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DOI：
10.1021/ie202832e
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发表时间：
2012-05-09
影响因子：
4.2
通讯作者：
Liu, XiaoDong
中科院分区：
文献类型：
--
作者：
Fu, JiaJun;Zang, HaiShan;Liu, XiaoDong
采用失重法和Tafel极化法研究了喹喔啉及其衍生物在25 ℃下对碳钢在1.0 M HCl溶液中的缓蚀作用。结果表明，随着抑制剂浓度的增加，缓蚀效率增加，缓蚀效率的顺序为4-（喹喔啉-2-基）苯酚（PHQX）> 2-喹喔啉硫醇（THQX）> 2-氯喹喔啉（CHQX）>喹喔啉（QX）。Tafel极化曲线表明，所研究的缓蚀剂均为混合型缓蚀剂。采用量子化学计算方法，对喹喔啉及其衍生物的电子结构参数与缓蚀性能进行了关联。分子动力学模拟也被用来优化铁表面上的抑制剂分子的平衡构型。通过理论计算验证了实验结果得到的缓蚀剂的效率顺序。
The inhibition of mild steel corrosion in 1.0 M HCl solution by quinoxaline and its derivatives were evaluated at 25 degrees C using weight loss measurement and Tafel polarization technique. These measurements reveal that the inhibition efficiency increased with increase in the concentrations of inhibitors, and the inhibition efficiencies decrease in the order 4-(quinoxalin-2-yl)phenol (PHQX) > 2-quinoxalinethiol (THQX) > 2-chloroquinoxaline (CHQX) > quinoxaline (QX). Tafel polarization curves show that all the investigated inhibitors act as mixed-type inhibitors. Quantum chemical calculation was applied to correlate electronic structure parameters of quinoxaline and its derivatives with their inhibition performances. Molecular dynamics simulations were also used to optimize the equilibrium configurations of the inhibitor molecules on the iron surface. The efficiency order of the studied inhibitors obtained by experimental results was verified by theoretical calculations.