New triazepine carboxylate derivatives: correlation between corrosion inhibition property and chemical structure

International Journal of Industrial Chemistry

دوره 11، شماره 1، خرداد 2020، صفحه 23-42

نوع مقاله: research article

شناسه دیجیتال (DOI): https://doi.org/10.1007/s40090-019-00199-5

نویسندگان

K. Alaoui^{* 1}؛ Y. El Kacimi^{* 1}؛ M. Galai¹؛ H. Serrar²؛ R. Touir^{1، 3}؛ S. Kaya⁴؛ C. Kaya⁴؛ M. Ebn Touhami¹

¹Laboratory of Materials Engineering and Environment: Application and Modeling, Faculty of Science, Ibn Tofail University, PO Box 133, 14000, Kenitra, Morocco

²Laboratory of Organic, Organometallic Chemistry, Faculty of Science, Ibn Tofaïl University, Kenitra, Morocco

³Centre Régional des métiers de l’éducation et de la formation, Madinat Al Irfane, BP 6210, Rabat, Morocco

⁴Faculty of Science, Department of Chemistry, Cumhuriyet University, 58140, Sivas, Turkey

چکیده

In this investigation, attempts have been made to study the corrosion inhibition properties of three new triazepine carboxylate compounds for mild steel in 1.0 M hydrochloric acid medium. The evaluation was carried out using mass loss, electrochemical impedance spectroscopy and polarization curves measurement. Impedance diagrams and Bode plots for uninhibited and inhibited systems were analyzed using Zview program. The fitted data observed trails in nearly the same pattern as the experimental results. It is showed that triazepine carboxylate compounds are very good inhibitors for mild steel corrosion in 1.0 M hydrochloric acid medium which act as mixed-type inhibitors. So, the inhibition efficiency was increased with inhibitor concentration in the order Cl–Me–CN > Me–CN > Cl–Me–CO₂Et which depended on their molecular structures. Electrochemical impedance spectroscopy showed that all compounds act by the formation of a protective film at the metal surface. Surface analyses via SEM and Optical 3D profilometry were used to investigate the morphology of the steels before and after immersion in 1.0 M HCl solution containing inhibitors. The correspondence between inhibition property and molecular structure of the triazepine carboxylate compounds was investigated, using density functional theory (DFT). Experimental and DFT study was further supported by molecular dynamic simulations study.

کلیدواژه‌ها

Organic compounds · Triazepine carboxylate derivatives · Molecular dynamics · Ab initio calculations ·؛ Computer modeling and simulation · Corrosion inhibition · SEM · Optical 3D profilometry