Detailed experimental and computational explorations of pyran derivatives as corrosion inhibitors for mild steel in 1.0 M HCl: Electrochemical/surface studies, DFT modeling, and MC simulation

Ouakki, M.; Galai, M.; Aribou, Zakia; Benzekri, Zakaria; Assiri, El Hassan El; Dahmani, Khadija; Ech–chihbi, E.; Abousalem, Ashraf S.; Boukhris, Saı̈d; Cherkaoui, Mohammed

doi:10.1016/j.molstruc.2022.132784

Cited by 54 publications

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References 72 publications

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“…These results confirmed that organic molecules of EO were capable of adsorbing on the copper and inhibiting it from corrosion . The contact angle measured across the surface of Cu in the blank solution is 41.5°, which indicates that the surface roughness is high and therefore corrosion is progressing …”

Section: Discussion and The Results Of The Studysupporting

confidence: 62%

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Investigating the Inhibitory Properties of Cupressus sempervirens Extract against Copper Corrosion in 0.5 M H₂SO₄: Combining Quantum (Density Functional Theory Calculation–Monte Carlo Simulation) and Electrochemical-Surface Studies

et al. 2023

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The study investigates the potential of Cupressus sempervirens (EO) as a sustainable and eco-friendly inhibitor of copper corrosion in a 0.5 M sulfuric acid medium. The electrochemical impedance spectroscopy analysis shows that the effectiveness of corrosion inhibition rises with increasing inhibitor concentrations, reaching 94% with the application of 2 g/L of EO, and potentiodynamic polarization (PDP) studies reveal that EO functions as a mixed-type corrosion inhibitor. In addition, the Langmuir adsorption isotherm is an effective descriptor of its adsorption. Scanning electron microscopy/ energy-dispersive X-ray spectroscopy, atomic force microscopy surface examination, and contact angle measurement indicate that EO may form a barrier layer on the metal surface. Density functional theory calculations, Monte Carlo simulation models, and the radial distribution function were also used to provide a more detailed understanding of the corrosion protection mechanism. Overall, the findings suggest that Cupressus sempervirens (EO) has the potential to serve as an effective and sustainable corrosion inhibitor for copper in a sulfuric acid medium, contributing to the development of green corrosion inhibitors for environmentally friendly industrial processes.

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Section: Discussion and The Results Of The Studysupporting

confidence: 62%

“…54 The contact angle measured across the surface of Cu in the blank solution is 41.5°, which indicates that the surface roughness is high and therefore corrosion is progressing. 55 3.10. DFT Computations and MC Simulations.…”

Section: Sem/edsmentioning

confidence: 99%

Investigating the Inhibitory Properties of Cupressus sempervirens Extract against Copper Corrosion in 0.5 M H₂SO₄: Combining Quantum (Density Functional Theory Calculation–Monte Carlo Simulation) and Electrochemical-Surface Studies

et al. 2023

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“…Furthermore, the extra electrons on the steel surface can be transferred back to the empty π* regions of the inhibitor molecules (retro-donation). 72 …”

Section: Resultsmentioning

confidence: 99%

Ethyl ester/acyl hydrazide-based aromatic sulfonamides: facile synthesis, structural characterization, electrochemical measurements and theoretical studies as effective corrosion inhibitors for mild steel in 1.0 M HCl

et al. 2023

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“…As evidently displayed from the Nyquist graphs, all the spectra exhibit the same pattern, confirming the occurrence of corrosion by the same mechanism. However, the width of the semi-circular curves growths with the rise in the concentration of the inhibitor in the solution, indicating an increase in the impedance due to the adsorption of the inhibitor molecules over the surface of the C-steel, which increases the resistance of metal dissolution in the medium 50 . The impedance parameters of C-steel in 1.0 M HCl are listed in Table 6 including double layer capacitance (Cdl), charge transfer resistance (Rct) and inhibition efficiency (%ηEIS).…”

Section: Electrochemical Impedance Spectroscopic (Eis) Studiesmentioning

confidence: 99%

Corrosion protection of carbon steel by methoxy naphthylbithiophene derivatives in acidic medium: Electrochemical, surface characterization and computational approaches

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et al. 2022

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The inhibition efficiency and adsorption affinity were investigated for two novel compounds, namely: 6-methoxy-2-naphthyl-[2, 2’-bithiophene]-5-carboxamidine hydrochloride salt (MA-1440) and 5'-(4-chlorophenyl)-2, 2’-bifuran-5-carboxamidine hydrochloride salt (MA-1456). The inhibition study was conducted on carbon steel surface in 1.0 M HCl with different inhibitor doses and different temperature levels, to investigate the optimum dose and preferable temperature. The performed investigation included chemical, electrochemical, instrumental, and quantum computation techniques. A chemical technique was accomplished by using weight-loss measurements. Different factors were studied using weight-loss measurements in order to reach the maximum inhibition efficiency. The adsorption study revealed that the examined inhibitors obey the Langmuir adsorption isotherm and are chemically adsorbed on the steel surface. The electrochemical measurements were accomplished through the electrochemical impedance (EIS) and potentiodynamic polarization (PDP) techniques. Based on the electrochemical measurements, the examined compounds were categorized as mixed inhibitors. The instrumental examination using different techniques namely: scanning electron microscope (SEM), energy dispersive X-ray (EDX), Fourier-transform infrared spectroscopy (FT-IR), and X-ray photoelectron spectroscopy (XPS) confirmed that the considered inhibitors are excellently adsorbed over the carbon steel surface. The extent of the adsorption affinity of these compounds on the carbon steel surface was studied theoretically using quantum computations and Monte Carlo simulation. The theoretical investigation results of quantum chemistry were validated with those obtained by chemical and electrochemical methodologies. All investigations prove that, the tested compounds were adsorbed chemically on the steel surface and achieved maximum inhibition efficiency of, 94.69% and 90.85% for M-1440 and MA-1456, respectively, at the optimum concentration 3010-6 mol. L-1 and temperature 328 K.

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Detailed experimental and computational explorations of pyran derivatives as corrosion inhibitors for mild steel in 1.0 M HCl: Electrochemical/surface studies, DFT modeling, and MC simulation

Cited by 54 publications

References 72 publications

Investigating the Inhibitory Properties of Cupressus sempervirens Extract against Copper Corrosion in 0.5 M H₂SO₄: Combining Quantum (Density Functional Theory Calculation–Monte Carlo Simulation) and Electrochemical-Surface Studies

Investigating the Inhibitory Properties of Cupressus sempervirens Extract against Copper Corrosion in 0.5 M H₂SO₄: Combining Quantum (Density Functional Theory Calculation–Monte Carlo Simulation) and Electrochemical-Surface Studies

Ethyl ester/acyl hydrazide-based aromatic sulfonamides: facile synthesis, structural characterization, electrochemical measurements and theoretical studies as effective corrosion inhibitors for mild steel in 1.0 M HCl

Corrosion protection of carbon steel by methoxy naphthylbithiophene derivatives in acidic medium: Electrochemical, surface characterization and computational approaches

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Detailed experimental and computational explorations of pyran derivatives as corrosion inhibitors for mild steel in 1.0 M HCl: Electrochemical/surface studies, DFT modeling, and MC simulation

Cited by 54 publications

References 72 publications

Investigating the Inhibitory Properties of Cupressus sempervirens Extract against Copper Corrosion in 0.5 M H2SO4: Combining Quantum (Density Functional Theory Calculation–Monte Carlo Simulation) and Electrochemical-Surface Studies

Investigating the Inhibitory Properties of Cupressus sempervirens Extract against Copper Corrosion in 0.5 M H2SO4: Combining Quantum (Density Functional Theory Calculation–Monte Carlo Simulation) and Electrochemical-Surface Studies

Ethyl ester/acyl hydrazide-based aromatic sulfonamides: facile synthesis, structural characterization, electrochemical measurements and theoretical studies as effective corrosion inhibitors for mild steel in 1.0 M HCl

Corrosion protection of carbon steel by methoxy naphthylbithiophene derivatives in acidic medium: Electrochemical, surface characterization and computational approaches

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Investigating the Inhibitory Properties of Cupressus sempervirens Extract against Copper Corrosion in 0.5 M H₂SO₄: Combining Quantum (Density Functional Theory Calculation–Monte Carlo Simulation) and Electrochemical-Surface Studies

Investigating the Inhibitory Properties of Cupressus sempervirens Extract against Copper Corrosion in 0.5 M H₂SO₄: Combining Quantum (Density Functional Theory Calculation–Monte Carlo Simulation) and Electrochemical-Surface Studies