Electrochemical, quantum chemical, and thermodynamic investigation of a Schiff base corrosion inhibitor for XC70 steel
Abstract In this paper, a Schiff base, (Z)-2-((3-nitrobenzylidene) amino) phenol (NBAP) was obtained and characterized using proton nuclear magnetic resonance (1H NMR), 13C NMR spectra, Fourier transform infrared spectrophotometer (FT-IR) and element analyses. The corrosion inhibition performance of...
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Nature Portfolio
2025-06-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-04051-y |
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| author | Abdelbasset Recherache Fatiha Benghanem Linda Toukal Nourelhouda Bounedjar Malika Foudia Buzuayehu Abebe Mir Waqas Alam |
| author_facet | Abdelbasset Recherache Fatiha Benghanem Linda Toukal Nourelhouda Bounedjar Malika Foudia Buzuayehu Abebe Mir Waqas Alam |
| author_sort | Abdelbasset Recherache |
| collection | DOAJ |
| description | Abstract In this paper, a Schiff base, (Z)-2-((3-nitrobenzylidene) amino) phenol (NBAP) was obtained and characterized using proton nuclear magnetic resonance (1H NMR), 13C NMR spectra, Fourier transform infrared spectrophotometer (FT-IR) and element analyses. The corrosion inhibition performance of XC70 steel by NBPA was studied by the potentio dynamic polarization (PDP), electrochemical impedance spectroscopy (EIS) and surface morphology test. The effect of the NBAP concentration and the temperature was studied. The experimental findings revealed the corrosion inhibition efficacy of the Schiff base NBAP on XC70 in 1 M HCl, as indicated by an inhibition effectiveness of 89% at an optimal concentration of 10− 4M.The efficiency of inhibition was seen to rise with rise in inhibitor concentrations and temperature. PDP studies revealed that NBAP behaves as a mixed type of inhibitor. Thermodynamic investigations elucidated the corrosion inhibition’s mechanism. The computed thermodynamic factors, namely ΔG°ads, ΔHa, Ea, and ΔSa, indicate that NBAP significantly inhibits the deterioration of XC70 mild steel in 1 M of HCl by a mechanism of chemisorption, with the process of adsorption adhering to a Langmuir adsorption isotherm. Surface investigation of NBAP using SEM measurements unequivocally validated the establishment of a dense protective coating of the inhibitor on the mild steel surface. Experimental investigations were integrated with theoretical studies employing the Density Functional Theory (DFT) process to examine the anticorrosion efficacy and inhibitory mechanism. A Molecular Dynamics Simulation (DMS) was conducted to investigate the interaction among the inhibitor molecule and the Fe (110) surface. The calculated quantum chemical parameters have shown a strong link with experimental inhibition efficiency. The study exhibits a considerable improvement in corrosion prevention by developing a strong inhibitor that creates a dense layer on mild steel. By combining experimental findings with theoretical frameworks such as Density Functional Theory and Molecular Dynamics Simulation, the study provides a thorough understanding of the inhibitor’s mechanism of action. The link between computed quantum chemical parameters and observed experimental inhibitory efficiency emphasizes the unique approach’s potential for improving the longevity and durability of mild steel in corrosive settings. |
| format | Article |
| id | doaj-art-dba636ff0c01403aaffa9694e3e2cade |
| institution | OA Journals |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj-art-dba636ff0c01403aaffa9694e3e2cade2025-08-20T02:05:45ZengNature PortfolioScientific Reports2045-23222025-06-0115112110.1038/s41598-025-04051-yElectrochemical, quantum chemical, and thermodynamic investigation of a Schiff base corrosion inhibitor for XC70 steelAbdelbasset Recherache0Fatiha Benghanem1Linda Toukal2Nourelhouda Bounedjar3Malika Foudia4Buzuayehu Abebe5Mir Waqas Alam6Laboratory of Electrochemistry, Molecular Engineering, and Redox Catalysis (LEIMCR), Department of Process Engineering, Faculty of Technology, Ferhat Abbas University Setif-1Laboratory of Electrochemistry, Molecular Engineering, and Redox Catalysis (LEIMCR), Department of Process Engineering, Faculty of Technology, Ferhat Abbas University Setif-1Laboratory of Electrochemistry and Materials (LEM), Department of Process Engineering, Ferhat Abbas UniversityRenewable Energy Development Unit in Arid Zones (UDERZA), University of El OuedLaboratory of Energetic and Solid-State Electrochemistry (LEES), Department of Process Engineering, Faculty of Technology, Ferhat Abbas University Setif-1Department of Applied Chemistry, School of Applied Natural Sciences, Adama Science and Technology UniversityDepartment of Physics, College of Science, King Faisal UniversityAbstract In this paper, a Schiff base, (Z)-2-((3-nitrobenzylidene) amino) phenol (NBAP) was obtained and characterized using proton nuclear magnetic resonance (1H NMR), 13C NMR spectra, Fourier transform infrared spectrophotometer (FT-IR) and element analyses. The corrosion inhibition performance of XC70 steel by NBPA was studied by the potentio dynamic polarization (PDP), electrochemical impedance spectroscopy (EIS) and surface morphology test. The effect of the NBAP concentration and the temperature was studied. The experimental findings revealed the corrosion inhibition efficacy of the Schiff base NBAP on XC70 in 1 M HCl, as indicated by an inhibition effectiveness of 89% at an optimal concentration of 10− 4M.The efficiency of inhibition was seen to rise with rise in inhibitor concentrations and temperature. PDP studies revealed that NBAP behaves as a mixed type of inhibitor. Thermodynamic investigations elucidated the corrosion inhibition’s mechanism. The computed thermodynamic factors, namely ΔG°ads, ΔHa, Ea, and ΔSa, indicate that NBAP significantly inhibits the deterioration of XC70 mild steel in 1 M of HCl by a mechanism of chemisorption, with the process of adsorption adhering to a Langmuir adsorption isotherm. Surface investigation of NBAP using SEM measurements unequivocally validated the establishment of a dense protective coating of the inhibitor on the mild steel surface. Experimental investigations were integrated with theoretical studies employing the Density Functional Theory (DFT) process to examine the anticorrosion efficacy and inhibitory mechanism. A Molecular Dynamics Simulation (DMS) was conducted to investigate the interaction among the inhibitor molecule and the Fe (110) surface. The calculated quantum chemical parameters have shown a strong link with experimental inhibition efficiency. The study exhibits a considerable improvement in corrosion prevention by developing a strong inhibitor that creates a dense layer on mild steel. By combining experimental findings with theoretical frameworks such as Density Functional Theory and Molecular Dynamics Simulation, the study provides a thorough understanding of the inhibitor’s mechanism of action. The link between computed quantum chemical parameters and observed experimental inhibitory efficiency emphasizes the unique approach’s potential for improving the longevity and durability of mild steel in corrosive settings.https://doi.org/10.1038/s41598-025-04051-ySchiff baseCorrosion inhibitorMild steel XC70ElectrochemicalDFT-Calculations |
| spellingShingle | Abdelbasset Recherache Fatiha Benghanem Linda Toukal Nourelhouda Bounedjar Malika Foudia Buzuayehu Abebe Mir Waqas Alam Electrochemical, quantum chemical, and thermodynamic investigation of a Schiff base corrosion inhibitor for XC70 steel Scientific Reports Schiff base Corrosion inhibitor Mild steel XC70 Electrochemical DFT-Calculations |
| title | Electrochemical, quantum chemical, and thermodynamic investigation of a Schiff base corrosion inhibitor for XC70 steel |
| title_full | Electrochemical, quantum chemical, and thermodynamic investigation of a Schiff base corrosion inhibitor for XC70 steel |
| title_fullStr | Electrochemical, quantum chemical, and thermodynamic investigation of a Schiff base corrosion inhibitor for XC70 steel |
| title_full_unstemmed | Electrochemical, quantum chemical, and thermodynamic investigation of a Schiff base corrosion inhibitor for XC70 steel |
| title_short | Electrochemical, quantum chemical, and thermodynamic investigation of a Schiff base corrosion inhibitor for XC70 steel |
| title_sort | electrochemical quantum chemical and thermodynamic investigation of a schiff base corrosion inhibitor for xc70 steel |
| topic | Schiff base Corrosion inhibitor Mild steel XC70 Electrochemical DFT-Calculations |
| url | https://doi.org/10.1038/s41598-025-04051-y |
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