Experimental and theoretical explorations of S-alkylated mercaptobenzimidazole derivatives for use as corrosion inhibitors for carbon steel in HCl

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dc.authoridMolhi, Abdu/0000-0002-7450-9788
dc.authoridmohamed, damej/0000-0003-4917-3888
dc.authoridLee, Han-Seung/0000-0001-9776-5859
dc.authoridEl Hajjaji, Souad/0000-0003-1467-704X
dc.authoridAl-rashdi, Awad/0000-0002-4552-732X
dc.contributor.authorDamej, M.
dc.contributor.authorBenmessaoud, M.
dc.contributor.authorZehra, S.
dc.contributor.authorKaya, S.
dc.contributor.authorLgaz, Hassane
dc.contributor.authorMolhi, A.
dc.contributor.authorLabjar, N.
dc.date.accessioned2024-10-26T18:11:06Z
dc.date.available2024-10-26T18:11:06Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractTwo mercaptobenzimidazole derivatives, namely the 1H-benzimidazol-2-thioyl hexane (MBI-C-6) and the 1H-benzimidazol-2-thioyl dodecane (MBI-C-12) were synthesized. The corrosion inhibiting potential of both compounds was studied in HCl solution (1.0 M HCl) for carbon steel. The investigation was conducted using gravimetric, electrochemical, Density Functional Theory (DFT), and molecular dynamics (MD) assessment methods. The carbon steel surfaces with or without the MBI-C-6 and MBI-C-12 were also assessed employing a Scanning Electron Microscope (SEM). The findings showed a high inhibition efficiency for both MBI-C-6 and MBI-C-12 at low concentrations, reaching 90% and 95.7% for MBI-C6 and MBI-C-12 at 10(-3) mol/L, respectively. Impedance results showed that the polarization resistance was greatly increased, from an initial value for the CS (in blank) of 12 up to 241 Omega cm(2) for the inhibited solution (1.0 mol/L HCl with 10(-3) mol/L of MBI-C-12). Tested compounds inhibited CS corrosion through a physical-chemical adsorption mechanism that followed Langmuir adsorption isotherm model with a change in the free energy of adsorption from -35.97 to -38.63 kJ/mol. DFT calculations and MD simulations were used to check the effect of the molecular structure of MBI-C-6 and MBI-C-12 on their reactivity and, on the other hand, to explain their adsorption mode on themetal surface. By scanning electron microscopy (SEM), the adequate protection of carbon steel by the usage of MBI-C-6 and MBI-C-12 in 1.0 M HCl was confirmed. All the outcomes from experimental findings and theoretical calculations were in line. (C) 2021 Elsevier B.V. All rights reserved.
dc.description.sponsorshipDeanship of Scientific Research at Umm Al-Qura University, Saudi Arabia [19-SCI-1-01-0033]; basic science research program through the National Research Foundation (NRF) of Korea - Ministry of Science, ICT and Future Planning [2015R1A5A1037548]
dc.description.sponsorshipThe authors would like to thank the Deanship of Scientific Research at Umm Al-Qura University, Saudi Arabia, for supporting this work by Grant Code. 19-SCI-1-01-0033. This research was supported by basic science research program through the National Research Foundation (NRF) of Korea funded by the Ministry of Science, ICT and Future Planning (No. 2015R1A5A1037548).
dc.identifier.doi10.1016/j.molliq.2021.115708
dc.identifier.issn0167-7322
dc.identifier.issn1873-3166
dc.identifier.scopus2-s2.0-85101668418
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2021.115708
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30521
dc.identifier.volume331
dc.identifier.wosWOS:000643580500021
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Liquids
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCorrosion inhibition
dc.subjectCarbon steel
dc.subjectS-alkylated mercaptobenzimidazole
dc.subjectDFT
dc.subjectMolecular dynamics
dc.subjectSEM
dc.titleExperimental and theoretical explorations of S-alkylated mercaptobenzimidazole derivatives for use as corrosion inhibitors for carbon steel in HCl
dc.typeArticle

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