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dc.contributor.authorMadkour, Loutfy H.
dc.contributor.authorKaya, Savas
dc.contributor.authorGuo, Lei
dc.contributor.authorKaya, Cemal
dc.date.accessioned2019-07-27T12:10:23Z
dc.date.accessioned2019-07-28T09:37:56Z
dc.date.available2019-07-27T12:10:23Z
dc.date.available2019-07-28T09:37:56Z
dc.date.issued2018
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2018.03.013
dc.identifier.urihttps://hdl.handle.net/20.500.12418/6223
dc.descriptionWOS: 000430763000044en_US
dc.description.abstractThe adsorption behavior and inhibition mechanism of five synthesized bis-azo dye (BAD) derivatives on the corrosion of iron in aerated HNO3 and NaOH were investigated by performing potentiostatic polarization, weight loss (WL), thermometric and UV-visible spectra measurements. DFT calculations is applied to study the correlation between corrosion inhibition and global reactivity descriptors such as: E-HOMO, E-LUMO, molecular gap (Delta E), the dipole moment (mu), the global hardness (eta), softness(S), electro-negativity (chi) (k), proton affinity (PA), electrophilicity (omega), nucleophilicity (epsilon), electrons transferred from inhibitors to metal surface (Delta N), initial molecule-metal interaction energy (Delta psi), total electronic energy (E) and the energy change during electronic back-donation process (Delta E (b-d)). To mimic the real environment of corrosion inhibition, molecular dynamic (MD) simulations in aqueous phase have also been modelled consisting of all concerned species (inhibitor molecule, H2O, H3O+ ion, NO3- ion, OH- and Fe surface). The results confirmed that BAD molecules inhibit iron by adsorption behavior through donating and accepting electrons together with the formation of [Fe (II) and Fe (III)-BAD] chelate complex compounds. BAD's behavior is mainly chemisorption with some physisorption obeyed Frumkin and that of El-Awady adsorption isotherm. Kinetic parameters such as: (K-b, 1/y, K-ads. f, Delta G degrees (ads)) have been determined and discussed. Binding energies of BAD molecules on Fe (110) surface followed the order: BAD_2 > BAD_1 > BAD_3 > BAD_4> BAD_5. Theoretical results were found to be consistent with the experimental data reported. Our results provide important atomic/molecular insights into the anticorrosive mechanism of inhibitor molecules, which could help in understanding the organic-metal interface and designing more appropriate organic corrosion inhibitors. (C) 2018 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipFaculties of Science, Departments of Chemistry at Baljarashi, Al Baha University, (Saudi Arabia); Cumhuriyet University; Tongren Universityen_US
dc.description.sponsorshipI gratefully acknowledge Faculties of Science, Departments of Chemistry at Baljarashi, Al Baha University, (Saudi Arabia), Cumhuriyet University, and Tongren University, for the financial assistance and facilitation of our research study.en_US
dc.language.isoengen_US
dc.publisherELSEVIER SCIENCE BVen_US
dc.relation.isversionof10.1016/j.molstruc.2018.03.013en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBis-azo dyesen_US
dc.subjectDFT calculationsen_US
dc.subjectMolecular dynamic (MD) simulationsen_US
dc.subjectInhibition corrosionen_US
dc.subjectIronen_US
dc.subjectFrumkin-El-Awady adsorptionen_US
dc.titleQuantum chemical calculations, molecular dynamic (MD) simulations and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 2: Bis-azo dye derivativesen_US
dc.typearticleen_US
dc.relation.journalJOURNAL OF MOLECULAR STRUCTUREen_US
dc.contributor.department[Madkour, Loutfy H.] Al Baha Univ, Fac Sci & Arts, Chem Dept, Baljarashi 65635, Saudi Arabia -- [Kaya, Savas -- Kaya, Cemal] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey -- [Guo, Lei] Tongren Univ, Sch Mat & Chem Engn, Tongren 554300, Peoples R Chinaen_US
dc.contributor.authorIDMADKOUR, Prof. LOUTFY -- 0000-0002-3101-8356en_US
dc.identifier.volume1163en_US
dc.identifier.endpage417en_US
dc.identifier.startpage397en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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