Combined electrochemical and quantum chemical study of new quinoxaline derivative as corrosion inhibitor for carbon steel in acidic media

H. Tayebi; H. Bourazmi; B. Himmi; A. El Assyry; Y. Ramli; A. Zarrouk; A. Geunbour; B. Hammouti

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Combined electrochemical and quantum chemical study of new quinoxaline derivative as corrosion inhibitor for carbon steel in acidic media

机译：新型喹喔啉衍生物作为酸性介质中碳钢腐蚀抑制剂的电化学和量子化学联合研究

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2-(8-hydroxyquinoxalin-5-yl)acetonitrile (QIN3) was tested as corrosion inhibitor for carbon steel in 1.0 M HCl by using polarization and electrochemical impedance spectroscopy (EIS) at 303-333K. The inhibition efficiency was found to increase with increase in QIN3 concentration but decreased with temperature. Activation parameters and Gibbs free energy for the adsorption process were calculated and discussed. Potentiodynamic polarization curves indicated that the quinoxaline derivative as mixed-type inhibitor. Impedance measurements showed that the doublelayer capacitance decreased and charge-transfer resistance increased with increase in the inhibitor concentration and hence increasing in inhibition efficiency. The quantum chemical calculations were performed at the density functional theory (DFT) level using B3LYP functional with the 6-31G (d).

机译：通过在303-333K下使用极化和电化学阻抗谱（EIS），在1.0 M HCl中测试了2-（8-羟基喹喔啉-5-基）乙腈（QIN3）作为碳钢腐蚀抑制剂。发现抑制效率随QIN3浓度的增加而增加，但随温度的降低而降低。计算并讨论了吸附过程的活化参数和吉布斯自由能。电位动力学极化曲线表明喹喔啉衍生物为混合型抑制剂。阻抗测量表明，随着抑制剂浓度的增加，双层电容减小，电荷转移电阻增加，从而抑制效率提高。使用具有6-31G的B3LYP官能团，在密度泛函理论（DFT）级别上执行了量子化学计算。

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《Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry》 |2014年第5期|共15页
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H. Tayebi; H. Bourazmi; B. Himmi; A. El Assyry; Y. Ramli; A. Zarrouk; A. Geunbour; B. Hammouti;
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1. Quinoxaline derivatives as corrosion inhibitors for mild steel in hydrochloric acid medium: Electrochemical and quantum chemical studies [J] . Olasunkanmi Lukman O., Kabanda Mwadham M., Ebenso Eno E. Physica, E. Low-dimensional systems & nanostructures . 2016,第Null期

机译：喹喔啉衍生物作为盐酸介质中低碳钢的腐蚀抑制剂：电化学和量子化学研究
2. Structure effect of some amine derivatives on corrosion inhibition efficiency for carbon steel in acidic media using electrochemical and Quantum Theory Methods [J] . Ahmed M. Al-Sabagh, Notaila M. Nasser, Ahmed A. Farag, Egyptian journal of petroleum . 2013,第1期

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3. Combined electronic/atomic level computational, surface (SEM/EDS), chemical and electrochemical studies of the mild steel surface by quinoxalines derivatives anti-corrosion properties in 1 mol?L-1 HCl solution [J] . F. Benhiba, Z. Benzekri, A. Guenbour, 中国化学工程学报（英文版） . 2020,第005期

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4. Electrochemical, quantum chemical calculations, molecular dynamic simulations and QSAR studies on some quinoxalinyl-pyrazolyl-methanesulfonamides as corrosion inhibitors for mild steel in acidic medium [C] . Lukman OLASUNKANMI, Eno EBENSO European corrosion congress . 2016

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5. An electrochemical and spectroscopic investigation of the corrosion inhibitor nonylphenylethoxy phosphate ester and of the films formed on 316L stainless steel in acidic solutions. [D] . Chou, Peter Hsu-Jen. 2003

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Combined electrochemical and quantum chemical study of new quinoxaline derivative as corrosion inhibitor for carbon steel in acidic media

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