Multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution

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dc.authoridAnouar, El Hassane/0000-0001-9240-7163
dc.authoridGuo, Lei/0000-0001-7849-9583
dc.authoridEl Bakri, Youness/0000-0002-5759-6568
dc.contributor.authorGuo, Lei
dc.contributor.authorEl Bakri, Youness
dc.contributor.authorAnouar, El Hassane
dc.contributor.authorTan, Jianhong
dc.contributor.authorKaya, Savas
dc.contributor.authorEssassi, El Mokhtar
dc.date.accessioned2024-10-26T18:11:03Z
dc.date.available2024-10-26T18:11:03Z
dc.date.issued2019
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractHerein, the anti-corrosion of carbon steel in 1 M HCl by two newly synthesized pyrazolotriazole derivatives, namely, 6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbonitrile (CPT) and 1-acetyl-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbothioamide (MPT), was studied using electrochemical, density functional theory (DFT), and molecular dynamics (MD) simulation techniques. The experimental results showed that the concentrations of inhibitors had a significant influence on their inhibition efficiencies. Potentiodynamic polarization curves indicated that the two pyrazolotriazoles were mixed-type inhibitors. DFT calculations were employed to explore the molecular activity, and MD simulations were performed to obtain the interaction energy between the inhibitor molecules and the iron surface. The findings obtained using the theoretical calculation techniques were consistent with those obtained via experiments.
dc.description.sponsorshipNational Natural Science Foundation of China [21706195]; Science and Technology Program of Guizhou Province [QKHJC2016-1149]; Guizhou Provincial Department of the Education Foundation [QJHKYZ2018-030]; Student's Platform for Innovation and Entrepreneurship Training Program [20195200501]; RUDN University Program 5-100; Mohammed V University (Morocco)
dc.description.sponsorshipThis research was supported by the National Natural Science Foundation of China (21706195), the Science and Technology Program of Guizhou Province (QKHJC2016-1149), the Guizhou Provincial Department of the Education Foundation (QJHKYZ2018-030), the Student's Platform for Innovation and Entrepreneurship Training Program (20195200501), and the RUDN University Program 5-100. The authors also gratefully acknowledge Mohammed V University (Morocco) for financial assistance and the facility for this study.
dc.identifier.doi10.1039/c9ra05881h
dc.identifier.endpage34771
dc.identifier.issn2046-2069
dc.identifier.issue60
dc.identifier.pmid35530707
dc.identifier.scopus2-s2.0-85074730087
dc.identifier.scopusqualityQ2
dc.identifier.startpage34761
dc.identifier.urihttps://doi.org/10.1039/c9ra05881h
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30476
dc.identifier.volume9
dc.identifier.wosWOS:000498844000009
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherRoyal Soc Chemistry
dc.relation.ispartofRsc Advances
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.titleMultidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution
dc.typeArticle

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