Report
Inhibition of steel corrosion with imidazolium-based compounds -- experimental and theoretical study
| العنوان: | Inhibition of steel corrosion with imidazolium-based compounds -- experimental and theoretical study |
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| المؤلفون: | Legut, Dominik, Kądzielawa, Andrzej P., Pánek, Petr, Marková, Kristýna, Váňová, Petra, Konečná, Kateřina, Langová, Šárka |
| المصدر: | Corrosion Science 191, 109716 (2021) |
| سنة النشر: | 2021 |
| المجموعة: | Physics (Other) Quantum Physics |
| مصطلحات موضوعية: | Physics - Chemical Physics, Quantum Physics |
| الوصف: | This work aims to investigate the corrosion inhibition of the mild steel in the 1 M HCl solution by 1-octyl-3-methylimidazolium hydrogen sulphate 1-butyl-3-methylimidazolium hydrogen sulphate, and 1-octyl-3-methylimidazolium chloride, using electrochemical, weight loss, and surface analysis methods as well as the full quantum-mechanical treatment. Polarization measurements prove that studied compounds are mixed-type inhibitors with a predominantly anodic reaction. The inhibition efficiency obtained from the polarization curves is about 80-92% for all of the 1-octyl-3-methylimidazolium salts with a concentration higher than 0.005 mol/l, while it is much lower for 1-butyl-3-methylimidazolium hydrogen sulphate. The values measured in the weight loss experiments (after seven days) are to some extent higher (reaching up to 98% efficiency). Furthermore, we have shown that the influence of the alkyl chain length on the inhibition efficiency is much larger than that of the anion type. Furthermore, we obtain a realistic model of a single molecule on iron surface Fe(110) by applying the Density Functional Theory calculations. We use the state-of-the-art computational approach, including the meta-GGA strongly-constrained and appropriately normed semilocal density functional to model the electronic structure properties of both free and bounded-to-surface molecules of 1-butyl-, 1-hexyl-, and 1-octyl-3-methylimizadolium bromide, chloride, and hydrogen sulphate. From the calculations we extract, the HOMO/LUMO gap, hardness, electronegativity, and charge transfer of electrons from/to molecules-in-question. It supports the experimental findings and explains the influence of the alkyl chain length and the functional group on the inhibition process. Comment: 19 pages, 18 figures, 9 tables |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1016/j.corsci.2021.109716 |
| URL الوصول: | http://arxiv.org/abs/2102.02006 |
| رقم الانضمام: | edsarx.2102.02006 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1016/j.corsci.2021.109716 |
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