Anti-corrosion performance of 8-hydroxyquinoline derivatives for mild steel in acidicmedium: Gravimetric, electrochemical, DFT andmolecular dynamics simulation investigations

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dc.authoridBougrin, Khalid/0000-0001-9553-8310
dc.authoridAnouar, El Hassane/0000-0001-9240-7163
dc.authoridGuo, Lei/0000-0001-7849-9583
dc.authoridTUZUN, BURAK/0000-0002-0420-2043
dc.authoridHafez, Baraa/0000-0002-3982-6622
dc.authoridkarrouchi, khalid/0000-0002-8075-8051
dc.contributor.authorDouche, Dhaybia
dc.contributor.authorElmsellem, Hicham
dc.contributor.authorAnouar, El Hassane
dc.contributor.authorGuo, Lei
dc.contributor.authorHafez, Baraa
dc.contributor.authorTuzun, Burak
dc.contributor.authorEl Louzi, Ahmed
dc.date.accessioned2024-10-26T18:11:34Z
dc.date.available2024-10-26T18:11:34Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe anti-corrosion potency of three synthesized 8-hydroxyquinoline derivatives, namely 5-(azidomethyl)-7-(morpholinomethyl)quinolin-8-ol (HM1), 2-(8-hydroxy-7-(morpholinomethyl)quinolin-5-yl)acetonitrile (HM2), 5-(azidomethyl)-7-(piperidin-1-ylmethyl)quinolin-8-ol (HM3) in hydrochloric acid for mild steel was investigated using weight loss and electrochemical techniques. Potentiodynamic polarization (PDP) data reveal that all three compounds were cathodic inhibitors, with HM3 presentation significant mixed-type effect at high inhibitor concentrations (10(-3) M). Electrochemical impedance spectroscopy (EIS) data reveal better adsorption of compounds species on MS surface at increased inhibitor concentrations with HM1, HM2 and HM3 reaching a maximum efficiency of 90, 89 and 88%. The three compounds HM1, HM2 and HM3 were inclined towards the Langmuir adsorption-isotherm by spontaneous chemical-physical adsorptions of inhibitors on the mild steel surface. The correlation between the electronic properties and inhibition efficacies of the tilted inhibitors was determined by using simple linear regression technique. Electronic properties were calculated for neutral and protonated forms in a polarizable continuum model using the DFT method at the B3LYP/6-311 + G (d, p) level of theory. The active adsorbed sites of HM1-HM3 on the metal surface were determined by analyzing their corresponding electrostatic surface potentials (ESP). Furthermore, molecular dynamics simulations have been performed to illustrate the most conceivable adsorption configuration between the inhibitors and metal surface. (C) 2020 Published by Elsevier B.V.
dc.description.sponsorshipNational Natural Science Foundation of China [21706195]; Science and Technology Program of Guizhou Province [QKHJC2016-1149]; Guizhou Provincial Department of Education Foundation [QJHKYZ2016-105]; TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure); UM5R
dc.description.sponsorshipThis research was partially supported by UM5R, the National Natural Science Foundation of China (21706195), the Science and Technology Program of Guizhou Province (QKHJC2016-1149), the Guizhou Provincial Department of Education Foundation (QJHKYZ2016-105) and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).
dc.identifier.doi10.1016/j.molliq.2020.113042
dc.identifier.issn0167-7322
dc.identifier.issn1873-3166
dc.identifier.scopus2-s2.0-85082803691
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2020.113042
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30737
dc.identifier.volume308
dc.identifier.wosWOS:000538630500025
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Liquids
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject8-hydroxyquinoline
dc.subjectMild steel
dc.subjectAnticorrosion performance
dc.subjectEIS
dc.subjectDFT
dc.subjectMolecular dynamics simulation
dc.titleAnti-corrosion performance of 8-hydroxyquinoline derivatives for mild steel in acidicmedium: Gravimetric, electrochemical, DFT andmolecular dynamics simulation investigations
dc.typeArticle

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