Performance evaluation and assessment of the corrosion inhibition mechanism of carbon steel in HCl medium by a new hydrazone compound: Insights from experimental, DFT and first-principles DFT simulations

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dc.authoridGUEDIRA, TAOUFIQ/0000-0003-0949-6068
dc.authoridR.Albayati, Mustafa/0000-0002-7156-9291
dc.authoridBENALI, OMAR/0000-0002-3037-9336
dc.authoridLee, Han-Seung/0000-0001-9776-5859
dc.authoridEl AOUFIR, yasmina/0009-0007-0834-6769
dc.authoridLGAZ, Hassane/0000-0001-8506-5759
dc.authoridAl-rashdi, Awad/0000-0002-4552-732X
dc.contributor.authorEn-Nylly, M.
dc.contributor.authorSkal, S.
dc.contributor.authorEl Aoufir, Y.
dc.contributor.authorLgaz, H.
dc.contributor.authorAdnin, Raihana J.
dc.contributor.authorAlrashdi, Awad A.
dc.contributor.authorBellaouchou, A.
dc.date.accessioned2024-10-26T18:11:30Z
dc.date.available2024-10-26T18:11:30Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn the present work, a new hydrazone compound, namely N'-[(Z)-(4-chlorophenyl)methy lidene]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetohydrazide, noted HTH, was selected to protect carbon steel against corrosion in 1.0 mol/L HCl. Different chemical, electrochemical, and surface characterization techniques such as scanning electron microscope coupled with X-ray energy disper-sion (SEM/EDX) were used to investigate the corrosion inhibition performance. Electrochemical data showed that the effectiveness of the inhibitor improved with increasing concentration, reaching 98% at the optimal concentration of 10-3 mol/L. The results of potentiodynamic polarization mea-surements showed that hydrazone acted as a mixed-type inhibitor. The EIS results showed an increase in polarization resistance accompanied by a noticeable decrease in Ceff,dl values. In the tem-perature range of 303 K-333 K, hydrazone protected carbon steel by 89%, showing high resistance to temperature effect. The analysis of the steel surface by SEM/EDX confirmed that the effective-ness of the hydrazone was attributed to the formation of a protective layer on the surface of the metal. Quantum chemical calculations revealed insights into the chemical reactivity of the tested hydrazone while first-principles density functional theory (DFT) and molecular dynamics (MD) simulation supported the experimental conclusions and showed outstanding adsorption ability of HTH on the Fe(1 10) surface. First-principles DFT simulations showed that the HTH molecule was more stable in a parallel adsorption mode. (c) 2023 Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSP2023R100]; National Research Foundation of Korea (NRF) - Korea government (MSIT) [NRF-2018R1A5A1025137]; Umm Al-Qura University
dc.description.sponsorshipThis work was supported by Researchers Supporting Project Number (RSP2023R100) , King Saud University, Riyadh, Saudi Arabia. This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (No. NRF-2018R1A5A1025137) . The authors would like to thank the Deanship of Scientific Research at Umm Al-Qura University for supporting this work by Grant Code: 22UQU4331201DSR01.
dc.identifier.doi10.1016/j.arabjc.2023.104711
dc.identifier.issn1878-5352
dc.identifier.issn1878-5379
dc.identifier.issue6
dc.identifier.scopus2-s2.0-85149666444
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.arabjc.2023.104711
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30702
dc.identifier.volume16
dc.identifier.wosWOS:000992037800001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofArabian Journal of Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectCorrosion inhibitor
dc.subjectHydrazone
dc.subjectCarbon steel
dc.subjectDensity Functional Theory
dc.subjectMolecular dynamics
dc.subjectXRD
dc.titlePerformance evaluation and assessment of the corrosion inhibition mechanism of carbon steel in HCl medium by a new hydrazone compound: Insights from experimental, DFT and first-principles DFT simulations
dc.typeArticle

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