A Combined Experimental and Computational (DFT, RDF, MC and MD) Investigation of Epoxy Resin as a Potential Corrosion Inhibitor for Mild Steel in a 0.5 M H<sub>2</sub>SO<sub>4</sub> Environment
In this work, a tetrafunctional epoxy resin entitled 2,3,4,5-tetraglycidyloxy pentanal (TGP) was tested and investigated as a potential corrosion inhibitor for mild steel (MS) in 0.5 M H<sub>2</sub>SO<sub>4</sub> solution. The corrosion inhibition process for mild steel was e...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-04-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/15/8/1967 |
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| author | Rachid Hsissou Khadija Dahmani Anouar El Magri Abdelfettah Hmada Zaki Safi Nadia Dkhireche Mouhsine Galai Nuha Wazzan Avni Berisha |
| author_facet | Rachid Hsissou Khadija Dahmani Anouar El Magri Abdelfettah Hmada Zaki Safi Nadia Dkhireche Mouhsine Galai Nuha Wazzan Avni Berisha |
| author_sort | Rachid Hsissou |
| collection | DOAJ |
| description | In this work, a tetrafunctional epoxy resin entitled 2,3,4,5-tetraglycidyloxy pentanal (TGP) was tested and investigated as a potential corrosion inhibitor for mild steel (MS) in 0.5 M H<sub>2</sub>SO<sub>4</sub> solution. The corrosion inhibition process for mild steel was employed alongside various techniques, such as potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), temperature effect (TE), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS) and theoretical approaches (DFT, MC, RDF and MD). Further, the corrosion efficacies obtained at the optimum concentration (10<sup>−3</sup> M of the TGP) were 85.5% (EIS) and 88.6% (PDP), respectively. The PDP results indicated that the TGP tetrafunctional epoxy resin acted the same as an anodic inhibitor type in 0.5 M H<sub>2</sub>SO<sub>4</sub> solution. SEM and EDS analyses found that the protective layer formed on the MS electrode surface in the presence of TGP could prevent the attack of the sulfur ions. The DFT calculation provided more information regarding the reactivity, geometric properties and the active centers of the corrosion inhibitory efficiency of the tested epoxy resin. RDF, MC and MD simulations showed that the investigated inhibitory resin have a maximum inhibition efficiency in 0.5 M H<sub>2</sub>SO<sub>4</sub> solution. |
| first_indexed | 2024-03-11T04:36:16Z |
| format | Article |
| id | doaj.art-8948df1cb7fe4a34809ea2de11282fd2 |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-11T04:36:16Z |
| publishDate | 2023-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-8948df1cb7fe4a34809ea2de11282fd22023-11-17T21:03:06ZengMDPI AGPolymers2073-43602023-04-01158196710.3390/polym15081967A Combined Experimental and Computational (DFT, RDF, MC and MD) Investigation of Epoxy Resin as a Potential Corrosion Inhibitor for Mild Steel in a 0.5 M H<sub>2</sub>SO<sub>4</sub> EnvironmentRachid Hsissou0Khadija Dahmani1Anouar El Magri2Abdelfettah Hmada3Zaki Safi4Nadia Dkhireche5Mouhsine Galai6Nuha Wazzan7Avni Berisha8Laboratory of Organic Chemistry, Bioorganic and Environment, Chemistry Department, Faculty of Sciences, Chouaib Doukkali University, BP 20, El Jadida 24000, MoroccoLaboratory of Organic Chemistry, Catalysis and Environment, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, BP 242, Kenitra 14000, MoroccoEuromed Polytechnic School, Euromed Research Center, Euromed University of Fes, Fès 30000, MoroccoLaboratory of Advanced Materials and Process Engineering, Faculty of Sciences, Ibn Tofail University, BP 242, Kenitra 14000, MoroccoChemistry Department, Faculty of Science, Al Azhar University-Gaza, Gaza BP 1277, PalestineLaboratory of Advanced Materials and Process Engineering, Faculty of Sciences, Ibn Tofail University, BP 242, Kenitra 14000, MoroccoLaboratory of Advanced Materials and Process Engineering, Faculty of Sciences, Ibn Tofail University, BP 242, Kenitra 14000, MoroccoChemistry Department, Faculty of Science, King Abdulaziz University, BP 42805, Jeddah 21589, Saudi ArabiaDepartment of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000 Prishtina, KosovoIn this work, a tetrafunctional epoxy resin entitled 2,3,4,5-tetraglycidyloxy pentanal (TGP) was tested and investigated as a potential corrosion inhibitor for mild steel (MS) in 0.5 M H<sub>2</sub>SO<sub>4</sub> solution. The corrosion inhibition process for mild steel was employed alongside various techniques, such as potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), temperature effect (TE), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS) and theoretical approaches (DFT, MC, RDF and MD). Further, the corrosion efficacies obtained at the optimum concentration (10<sup>−3</sup> M of the TGP) were 85.5% (EIS) and 88.6% (PDP), respectively. The PDP results indicated that the TGP tetrafunctional epoxy resin acted the same as an anodic inhibitor type in 0.5 M H<sub>2</sub>SO<sub>4</sub> solution. SEM and EDS analyses found that the protective layer formed on the MS electrode surface in the presence of TGP could prevent the attack of the sulfur ions. The DFT calculation provided more information regarding the reactivity, geometric properties and the active centers of the corrosion inhibitory efficiency of the tested epoxy resin. RDF, MC and MD simulations showed that the investigated inhibitory resin have a maximum inhibition efficiency in 0.5 M H<sub>2</sub>SO<sub>4</sub> solution.https://www.mdpi.com/2073-4360/15/8/1967TGP epoxy resinMS/0.5 M H<sub>2</sub>SO<sub>4</sub>corrosion inhibitorPDP/EIS techniquesSEM/EDS analysesDFT calculation |
| spellingShingle | Rachid Hsissou Khadija Dahmani Anouar El Magri Abdelfettah Hmada Zaki Safi Nadia Dkhireche Mouhsine Galai Nuha Wazzan Avni Berisha A Combined Experimental and Computational (DFT, RDF, MC and MD) Investigation of Epoxy Resin as a Potential Corrosion Inhibitor for Mild Steel in a 0.5 M H<sub>2</sub>SO<sub>4</sub> Environment Polymers TGP epoxy resin MS/0.5 M H<sub>2</sub>SO<sub>4</sub> corrosion inhibitor PDP/EIS techniques SEM/EDS analyses DFT calculation |
| title | A Combined Experimental and Computational (DFT, RDF, MC and MD) Investigation of Epoxy Resin as a Potential Corrosion Inhibitor for Mild Steel in a 0.5 M H<sub>2</sub>SO<sub>4</sub> Environment |
| title_full | A Combined Experimental and Computational (DFT, RDF, MC and MD) Investigation of Epoxy Resin as a Potential Corrosion Inhibitor for Mild Steel in a 0.5 M H<sub>2</sub>SO<sub>4</sub> Environment |
| title_fullStr | A Combined Experimental and Computational (DFT, RDF, MC and MD) Investigation of Epoxy Resin as a Potential Corrosion Inhibitor for Mild Steel in a 0.5 M H<sub>2</sub>SO<sub>4</sub> Environment |
| title_full_unstemmed | A Combined Experimental and Computational (DFT, RDF, MC and MD) Investigation of Epoxy Resin as a Potential Corrosion Inhibitor for Mild Steel in a 0.5 M H<sub>2</sub>SO<sub>4</sub> Environment |
| title_short | A Combined Experimental and Computational (DFT, RDF, MC and MD) Investigation of Epoxy Resin as a Potential Corrosion Inhibitor for Mild Steel in a 0.5 M H<sub>2</sub>SO<sub>4</sub> Environment |
| title_sort | combined experimental and computational dft rdf mc and md investigation of epoxy resin as a potential corrosion inhibitor for mild steel in a 0 5 m h sub 2 sub so sub 4 sub environment |
| topic | TGP epoxy resin MS/0.5 M H<sub>2</sub>SO<sub>4</sub> corrosion inhibitor PDP/EIS techniques SEM/EDS analyses DFT calculation |
| url | https://www.mdpi.com/2073-4360/15/8/1967 |
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