dc.contributor.author | Madkour, Loutfy H. | |
dc.contributor.author | Kaya, Savas | |
dc.contributor.author | Guo, Lei | |
dc.contributor.author | Kaya, Cemal | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:37:56Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:37:56Z | |
dc.date.issued | 2018 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.issn | 1872-8014 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.molstruc.2018.03.013 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6223 | |
dc.description | WOS: 000430763000044 | en_US |
dc.description.abstract | The 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.sponsorship | Faculties of Science, Departments of Chemistry at Baljarashi, Al Baha University, (Saudi Arabia); Cumhuriyet University; Tongren University | en_US |
dc.description.sponsorship | I 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.iso | eng | en_US |
dc.publisher | ELSEVIER SCIENCE BV | en_US |
dc.relation.isversionof | 10.1016/j.molstruc.2018.03.013 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Bis-azo dyes | en_US |
dc.subject | DFT calculations | en_US |
dc.subject | Molecular dynamic (MD) simulations | en_US |
dc.subject | Inhibition corrosion | en_US |
dc.subject | Iron | en_US |
dc.subject | Frumkin-El-Awady adsorption | en_US |
dc.title | Quantum chemical calculations, molecular dynamic (MD) simulations and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 2: Bis-azo dye derivatives | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE | en_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 China | en_US |
dc.contributor.authorID | MADKOUR, Prof. LOUTFY -- 0000-0002-3101-8356 | en_US |
dc.identifier.volume | 1163 | en_US |
dc.identifier.endpage | 417 | en_US |
dc.identifier.startpage | 397 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |