Experimental,DFT studies and molecular dynamic simulation on the corrosion inhibition of carbon steel in 1 M HCl by two newly synthesized 8-hydroxyquinoline derivatives |
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| Institution: | 1. Laboratory of Advanced Materials and Process Engineering, Faculty of Sciences, Ibn Tofail University, P.O. Box. 133, 14000, Kenitra, Morocco;2. Laboratory of Organic Chemistry, Inorganic, Electrochemistry, and Environment, Faculty of Sciences, Ibn Tofaïl University, PO Box 133, 14000, Kenitra, Morocco;3. Laboratory of Materials, Nanotechnology and Environment, Faculty of Sciences, Mohammed V University in Rabat, Av. Ibn Battouta, P.O. Box. 1014, Agdal-Rabat, Morocco;4. Institute of Nursing Professions and Health Techniques Fez, EL Ghassani Hospital, Fez, 30000, Morocco;5. Laboratory of Materials Engineering and Environment: Modeling and Application, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, PO Box 133-14000, Kenitra, Morocco;6. Regional Center of Education and Training Professions (CRMEF), 23 Street AbdelAziz Boutaleb, Mimousa, Kenitra, Morocco;7. Univ. Lille, CNRS, INRAE, Centrale Lille, UMR 8207, UMET - Unité Matériaux et Transformations, F-59000, Lille, France;8. Department of Chemistry, AN-Najah National University, P.O. Box 7, Nablus, Palestine;9. Chemistry Department, College of Science, King Saud University, Riyadh, 1145, Saudi Arabia |
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| Abstract: | In the present work, two new 8-hydroxyquinoline derivatives namely, 5-(((2-hydroxybenzylidene)amino)methyl) 8-hydroxyquinoline HBMQ] and 5-(((4-chlorobenzylidene)amino)methyl) 8-hydroxyquinoline CBMQ] were synthesized and investigated as corrosion inhibitors against the dissolution of carbon steel (C38 steel) in 1 M HCl. These compounds were obtained with high yield, and their structures were characterized by nuclear magnetic resonance spectroscopy (NMR) and elemental analysis. Gravimetric, electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), and surface morphology analyses utilizing scanning electron microscopy (SEM) with energy dispersive spectroscopy (EDS) were used to quantify inhibitory performance. The adsorption process of inhibitory compounds was then demonstrated using quantum mechanics approaches such as Density Functional Theory (DFT) and Molecular Dynamic Simulation (MD). Based on EIS results, the investigated derivatives effectively inhibit the degradation of C38 steel over the entire concentration range with a maximum efficiency of 91.9% and 88.0% for CBMQ] and HBMQ], respectively, at 10?3 M. In addition, the PDP studies revealed that HBMQ] and CBMQ] compounds acted according to a mixed-type mechanism. Moreover, the adsorption mechanism follows the Langmuir isotherm model. The quantum theoretical study by DFT and MD simulation confirmed the experimental results. |
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| Keywords: | 8-hydroxyquinoline derivatives Carbon steel corrosion EIS measurements Density functional theory/MD simulation SEM/EDS |
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