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

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dc.authoridECH-CHIHBI, Elhachmia/0000-0003-3885-1153
dc.contributor.authorEL Hajjaji, F.
dc.contributor.authorEch-chihbi, E.
dc.contributor.authorSalim, R.
dc.contributor.authorTiti, A.
dc.contributor.authorMessali, M.
dc.contributor.authorEl Ibrahimi, B.
dc.contributor.authorKaya, S.
dc.date.accessioned2024-10-26T18:10:49Z
dc.date.available2024-10-26T18:10:49Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThree new eco-friendly imidazolium-based ionic liquid derivatives with different chain lengths: [Eth-IM thorn , Br-], [Met-IM thorn , Br-] and [Prop-IM thorn , Br-] on mild steel in 1 M HCl was investigated. Electrochemical Impedance Spectroscopy, Potentiodynamic polarization techniques were used as experimental studies. Theoretical calcu-lations 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 for-mation 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.
dc.identifier.doi10.1016/j.mseb.2022.116232
dc.identifier.issn0921-5107
dc.identifier.issn1873-4944
dc.identifier.scopus2-s2.0-85144615545
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.mseb.2022.116232
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30378
dc.identifier.volume289
dc.identifier.wosWOS:000998156400001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofMaterials Science and Engineering B-Advanced Functional Solid-State Materials
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectILs
dc.subjectImidazolium
dc.subjectCorrosion inhibition
dc.subjectElectrochemical techniques
dc.subjectMD simulations
dc.titleA 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
dc.typeArticle

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