Experimental, DFT and MC simulation analysis of Vicia Sativa weed aerial extract as sustainable and eco-benign corrosion inhibitor for mild steel in acidic environment

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dc.authoridkumar, Ashish/0000-0002-2003-6209
dc.authoridThakur, Abhinay/0000-0002-7186-1639
dc.authoridAbousalem, Ashraf/0000-0001-5718-913X
dc.contributor.authorThakur, Abhinay
dc.contributor.authorKaya, Savas
dc.contributor.authorAbousalem, Ashraf S.
dc.contributor.authorKumar, Ashish
dc.date.accessioned2024-10-26T18:09:58Z
dc.date.available2024-10-26T18:09:58Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn the current investigation, the corrosion inhibition efficacy of a weed, Vicia Sativa has been investigated on the mild steel corrosion in 0.5 M HCl using weight-loss (WL) method, electro-chemical impedance spectroscopy (EIS), potentiodynamic polarization measurements (PDP) and scanning electron microscope (SEM) techniques, in addition to surface examination analysis. This investigation revealed Vicia Sativa extract (VSE) as a green and eco-benign corrosion inhibitor for mild steel in 0.5 M HCl corrosive solution demonstrated an inhibition efficiency (IE%) of 91.24% at 298K in presence of 1000 ppm of VSE. The results attained from EIS investigations indicated an enhancement in polarization resistance (R-p) from 55.78 Cd at 50ppm to 191.05 Cd at 1000ppm, affirming the inhibitive potential of the investigated inhibitor. Additionally, on increasing the concentration of VSE from 50ppm to 1000ppm, the values of i(corr) and corrosion rate (C-R) decreased from 554.05 mu A to 122 mu A and 6.438mmy(-1) to 1.4176mmy(-1), demonstrating the excellent inhibition potential of VSE on the mild steel corrosion. Additionally, the cathode Tafel slope (Oc) (from-142.76 to -153.24mV/dec) and anode Tafel slope (Oa) (from 127.79 to 134.71mV/dec) values rarely altered when the inhibitor was introduced with increasing con-centration from 50ppm to 1000ppm, showing that the process of hydrogen evolution stayed intact, revealing the inhibitor molecule adhesion on the metallic substrate which lessened the degree of active spots available for the reaction while sustaining the charge transfer process of hydrogen generation. Furthermore, integrated computational investigations, such as density functional theory (DFT) and Monte Carlo (MC) simulations confirms the potent inhibitory efficacy of VSE.
dc.identifier.doi10.1016/j.scp.2022.100785
dc.identifier.issn2352-5541
dc.identifier.scopus2-s2.0-85134491535
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.scp.2022.100785
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30368
dc.identifier.volume29
dc.identifier.wosWOS:000831696900007
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofSustainable Chemistry and Pharmacy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCorrosion
dc.subjectMild steel
dc.subjectGreen inhibitor
dc.subjectVicia sativa
dc.titleExperimental, DFT and MC simulation analysis of Vicia Sativa weed aerial extract as sustainable and eco-benign corrosion inhibitor for mild steel in acidic environment
dc.typeArticle

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