Hydroxy- and methoxy-aromatics as corrosion inhibitors for automotive steel in 1.0 M HCl: Experimental and theoretical study
<p>Corrosion protection of automotive steels is essential for extending service life and reducing maintenance costs. This study introduces three oxygen-rich aromatic compounds, 2‑hydroxy-5-methoxyacetophenone (B1), 2,3,4-trimethoxybenzoic acid (B2), and 3,4,5-trimethoxybenzoic acid (B3), as no...
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2025
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| _version_ | 1864513531542503424 |
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| author | Kacem Jaioua (22927222) |
| author2 | Abdeslam El amri (22927225) Chaymae Hejjaj (14254076) Chaymae Sergent (22927228) Driss Fadili (22927231) Nadia Dkhireche (20990350) Yasser Karzazi (2723647) Moussa Ouakki (6074237) Maria Boudalia (22927234) Mohammed Cherkaoui (13599874) |
| author2_role | author author author author author author author author author |
| author_facet | Kacem Jaioua (22927222) Abdeslam El amri (22927225) Chaymae Hejjaj (14254076) Chaymae Sergent (22927228) Driss Fadili (22927231) Nadia Dkhireche (20990350) Yasser Karzazi (2723647) Moussa Ouakki (6074237) Maria Boudalia (22927234) Mohammed Cherkaoui (13599874) |
| author_role | author |
| dc.creator.none.fl_str_mv | Kacem Jaioua (22927222) Abdeslam El amri (22927225) Chaymae Hejjaj (14254076) Chaymae Sergent (22927228) Driss Fadili (22927231) Nadia Dkhireche (20990350) Yasser Karzazi (2723647) Moussa Ouakki (6074237) Maria Boudalia (22927234) Mohammed Cherkaoui (13599874) |
| dc.date.none.fl_str_mv | 2025-10-30T03:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.molstruc.2025.144423 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Hydroxy-_and_methoxy-aromatics_as_corrosion_inhibitors_for_automotive_steel_in_1_0_M_HCl_Experimental_and_theoretical_study/30970522 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Chemical engineering Materials engineering Automotive alloy Microalloyed steel Langmuir Monte carlo simulation Tight-Binding DFT |
| dc.title.none.fl_str_mv | Hydroxy- and methoxy-aromatics as corrosion inhibitors for automotive steel in 1.0 M HCl: Experimental and theoretical study |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p>Corrosion protection of automotive steels is essential for extending service life and reducing maintenance costs. This study introduces three oxygen-rich aromatic compounds, 2‑hydroxy-5-methoxyacetophenone (B1), 2,3,4-trimethoxybenzoic acid (B2), and 3,4,5-trimethoxybenzoic acid (B3), as novel, sustainable inhibitors for S420MC automotive steel in 1.0 M HCl. Electrochemical measurements revealed mixed-type inhibition with efficiencies exceeding 91 %. Scanning Electron microscope- Energy Dispersive X-ray Spectroscopy confirmed the formation of compact protective films. Adsorption followed the Langmuir model (Kads > 9 × 10⁵ L mol⁻¹; ΔG°ads ≈ −45 kJ mol⁻¹), indicating spontaneous chemisorption. Temperature-dependent studies showed endothermic adsorption and reduced interfacial disorder. Complementary DFT, DFTB, and Monte Carlo simulations demonstrated parallel adsorption on Fe (110) via Fe–O and Fe–C coordination, consistent with experimental findings. This integrated experimental–theoretical approach identifies oxygen-bearing aromatics as a new class of efficient, environmentally compatible inhibitors.</p><h2>Other Information</h2> <p> Published in: Journal of Molecular Structure<br> License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.molstruc.2025.144423" target="_blank">https://dx.doi.org/10.1016/j.molstruc.2025.144423</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_304a2ce8edcdf7af11824d12e477e339 |
| identifier_str_mv | 10.1016/j.molstruc.2025.144423 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/30970522 |
| publishDate | 2025 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Hydroxy- and methoxy-aromatics as corrosion inhibitors for automotive steel in 1.0 M HCl: Experimental and theoretical studyKacem Jaioua (22927222)Abdeslam El amri (22927225)Chaymae Hejjaj (14254076)Chaymae Sergent (22927228)Driss Fadili (22927231)Nadia Dkhireche (20990350)Yasser Karzazi (2723647)Moussa Ouakki (6074237)Maria Boudalia (22927234)Mohammed Cherkaoui (13599874)EngineeringChemical engineeringMaterials engineeringAutomotive alloyMicroalloyed steelLangmuirMonte carlo simulationTight-Binding DFT<p>Corrosion protection of automotive steels is essential for extending service life and reducing maintenance costs. This study introduces three oxygen-rich aromatic compounds, 2‑hydroxy-5-methoxyacetophenone (B1), 2,3,4-trimethoxybenzoic acid (B2), and 3,4,5-trimethoxybenzoic acid (B3), as novel, sustainable inhibitors for S420MC automotive steel in 1.0 M HCl. Electrochemical measurements revealed mixed-type inhibition with efficiencies exceeding 91 %. Scanning Electron microscope- Energy Dispersive X-ray Spectroscopy confirmed the formation of compact protective films. Adsorption followed the Langmuir model (Kads > 9 × 10⁵ L mol⁻¹; ΔG°ads ≈ −45 kJ mol⁻¹), indicating spontaneous chemisorption. Temperature-dependent studies showed endothermic adsorption and reduced interfacial disorder. Complementary DFT, DFTB, and Monte Carlo simulations demonstrated parallel adsorption on Fe (110) via Fe–O and Fe–C coordination, consistent with experimental findings. This integrated experimental–theoretical approach identifies oxygen-bearing aromatics as a new class of efficient, environmentally compatible inhibitors.</p><h2>Other Information</h2> <p> Published in: Journal of Molecular Structure<br> License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.molstruc.2025.144423" target="_blank">https://dx.doi.org/10.1016/j.molstruc.2025.144423</a></p>2025-10-30T03:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.molstruc.2025.144423https://figshare.com/articles/journal_contribution/Hydroxy-_and_methoxy-aromatics_as_corrosion_inhibitors_for_automotive_steel_in_1_0_M_HCl_Experimental_and_theoretical_study/30970522CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/309705222025-10-30T03:00:00Z |
| spellingShingle | Hydroxy- and methoxy-aromatics as corrosion inhibitors for automotive steel in 1.0 M HCl: Experimental and theoretical study Kacem Jaioua (22927222) Engineering Chemical engineering Materials engineering Automotive alloy Microalloyed steel Langmuir Monte carlo simulation Tight-Binding DFT |
| status_str | publishedVersion |
| title | Hydroxy- and methoxy-aromatics as corrosion inhibitors for automotive steel in 1.0 M HCl: Experimental and theoretical study |
| title_full | Hydroxy- and methoxy-aromatics as corrosion inhibitors for automotive steel in 1.0 M HCl: Experimental and theoretical study |
| title_fullStr | Hydroxy- and methoxy-aromatics as corrosion inhibitors for automotive steel in 1.0 M HCl: Experimental and theoretical study |
| title_full_unstemmed | Hydroxy- and methoxy-aromatics as corrosion inhibitors for automotive steel in 1.0 M HCl: Experimental and theoretical study |
| title_short | Hydroxy- and methoxy-aromatics as corrosion inhibitors for automotive steel in 1.0 M HCl: Experimental and theoretical study |
| title_sort | Hydroxy- and methoxy-aromatics as corrosion inhibitors for automotive steel in 1.0 M HCl: Experimental and theoretical study |
| topic | Engineering Chemical engineering Materials engineering Automotive alloy Microalloyed steel Langmuir Monte carlo simulation Tight-Binding DFT |