A detailed electronic-scale DFT modeling/MD simulation, electrochemical and surface morphological explorations of imidazolium-based ionic liquids as sustainable and non-toxic corrosion inhibitors for mild steel in 1 M HCl

[Display omitted] •Three new eco-friendly imidazolium-based ionic liquid derivatives (ILs) with different chain lengths acted as efficient corrosion inhibitors in 1 M HCl.•Polarization studies revealed the mixed type behavior for these molecules.•The EIS study suggesting that corrosion inhibition of...

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Published in:Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2023-03, Vol.289, p.116232, Article 116232
Main Authors: EL Hajjaji, F., Ech-chihbi, E., Salim, R., Titi, A., Messali, M., El Ibrahimi, B., Kaya, S., Taleb, M.
Format: Article
Language:English
Subjects:
Corrosion inhibition
Electrochemical techniques
ILs
Imidazolium
MD simulations
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Summary:[Display omitted] •Three new eco-friendly imidazolium-based ionic liquid derivatives (ILs) with different chain lengths acted as efficient corrosion inhibitors in 1 M HCl.•Polarization studies revealed the mixed type behavior for these molecules.•The EIS study suggesting that corrosion inhibition of the investigated ILs occurs through adsorption.•DFT calculations showed that all investigated molecules have a strong adhesion to the metal surface.•Agreement between the theoretical DFT, MD and experimental data. Three new eco-friendly imidazolium-based ionic liquid derivatives with different chain lengths: [Eth-IM+, Br-], [Met-IM+, Br-] and [Prop-IM+, Br-] on mild steel in 1 M HCl was investigated. Electrochemical Impedance Spectroscopy, Potentiodynamic polarization techniques were used as experimental studies. Theoretical calculations using DFT (Density Functional Theory) and molecular dynamics (MD) simulations were performed to demonstrate the reactivity behavior and the reactive sites of three molecules. The results revealed that these synthesized ionic liquids exhibited good corrosion inhibiting property >90 %. Electrochemical measurements showed that these organic compounds are mixed-type inhibitors. SEM and EDX examinations proved the formation of a protective layer of adsorbed inhibitors at the steel surface. The computational findings are in good agreement with inductive effects of methyl, Ethyl and Propyl functional groups.
ISSN:0921-5107
1873-4944
DOI:10.1016/j.mseb.2022.116232