4-(2-(2-(2-(2-(Pyridine-4-yl)ethylthio)ethoxy)ethylthio)ethyl)pyridine as New Corrosion Inhibitor for Mild Steel in 1.0 M HCl Solution: Experimental and Theoretical Studies

Khadiri, Abdellali El; Ousslim, A.; Bekkouche, K.; Aouniti, A.; Warad, Ismail; Elidrissi, A.; Hammouti, B.; Bentiss, Fouad; Bouachrine, Mohammed; Zarrouk, A.

doi:10.1007/s40735-018-0179-3

Cited by 27 publications

(5 citation statements)

References 84 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The interaction of compounds with metal surface at the atomic level is widely investigated by Molecular dynamics simulations [Khadiri et al., 2018]. This theoretical method holds a great promise to mimic the real corrosion environment and explore themolecular processes related to the corrosion behavior of metal in aqueous solutions and inhibition mechanism [Lgaz et al., 2018a, Lgaz et al., 2018b].…”

Section: Resultsmentioning

confidence: 99%

Quantum chemical and experimental evaluation of the inhibitory action of two imidazole derivatives on mild steel corrosion in sulphuric acid medium

Ouakki

Galai

Rbaa

et al. 2019

Heliyon

115

View full text Add to dashboard Cite

The adsorption and corrosion inhibition properties of two imidazole derivatives namely, 2-(4-chlorophenyl)-1,4,5-triphenyl-1H-imidazole (IM-Cl) and 1,4,5-triphenyl-2-(p-tolyl)-1H-imidazole (IM-CH3) for mild steel in 0.5 M H2SO4 solution are studiedby electrochemical and computational calculations. The results obtained from the electrochemical methods show that IM-Cl and IM-CH3imparted high resistance and behave as mixed type inhibitors. Inhibition efficiency (IE %) increases with the increase of inhibitors concentration to attain 96 % and 91% at 10−3 M of IM-Cl and IM-CH3 respectively. EISdatais analyzed to model the inhibition process through appropriate equivalent circuit model. Thermodynamic and kinetic parameters controlling the adsorption process are calculated and discussed. DFT calculations are carried out at the B3LYP levels of theory with 6-31G (d,p) basis stein gas and aqueous phase for neutral and protonated forms. Quantum chemical calculations section of the study provides enough calculation and discussion on the relationship between corrosion inhibition and global reactivity descriptors.

show abstract

Section: Resultsmentioning

confidence: 99%

Quantum chemical and experimental evaluation of the inhibitory action of two imidazole derivatives on mild steel corrosion in sulphuric acid medium

Ouakki

Galai

Rbaa

et al. 2019

Heliyon

115

View full text Add to dashboard Cite

show abstract

“…It is noted from the Nyquist graphs that the impedance spectra consist of single depressed semicircle capacitive loops, which are caused by the frequency dispersion and the heterogeneity of the electrode surface (Khadiri et al, 2018;El Faydy et al, 2018). The shape of impedance spectra obtained in different electrolyte solutions (containing different concentrations of corrosion inhibitor and blank) are the same, which suggests that the corrosion mechanism of mild steel has not changed, and the radius of capacitive loops increases significantly after increasing the corrosion inhibitor concentration.…”

Section: Eis Measurementsmentioning

confidence: 94%

Imidazo [1,2-a] Pyrimidine Derivatives as Effective Inhibitor of Mild Steel Corrosion in HCl Solution: Experimental and Theoretical Studies

Cao

Huang

et al. 2022

Front. Mater.

View full text Add to dashboard Cite

The inhibitory performance of imidazole [1,2-a] pyrimidine derivatives, namely, 2,4-diphenylbenzo [4,5]imidazo [1,2-a]pyrimidine (DPIP) and 2-(4-octylphenyl)-4-phenylbenzo [4,5]imidazo [1,2-a]pyrimidine (OPIP), against mild steel corrosion in 1 mol L−1 HCl solution was studied by weight loss at different temperatures, potentiodynamic polarization curves (PDP), electrochemical impedance spectroscopy (EIS), and surface analysis technology. The two corrosion inhibitors showed an outstanding inhibition performance, and the inhibition efficiency achieved 91.9% for OPIP and 90.5% for DPIP at a concentration of 0.1 mmol L−1. Electrochemical methods showed that DPIP and OPIP behaved as mixed-type inhibitors. Density function theory (DFT) and molecular dynamic simulation (MD) were approached to theoretically study the relationship of the inhibitor structure and anti-corrosion performance, which were also compatible with the weight loss and electrochemical observations.

show abstract

“…Dynamic molecular simulation is the best method to explain the adsorption behavior of inhibitors on metal surfaces [41]. Through MD simulations, it is possible to gain deeper insight into how green inhibitors adsorb on metal surfaces and what changes in inhibitors will result in significant differences in corrosion inhibition.…”

Section: Molecular Dynamics (Md) Simulationmentioning

confidence: 99%

Theoretical Study of Khellin Derivatives as Corrosion Inhibitors Based on Density Functional Theory (DFT)

Marni,

Emriadi,

Imelda

et al. 2024

Turkish Computational and Theoretical Chemistry

View full text Add to dashboard Cite

Theoretical studies of Khellin in the presence of electron donor and electron with-drawing groups as a corrosion inhibitor are investigated using the B3LYP/6-31G (d, p) theory level with Gaussian software. This research focuses on the correlation between corrosion inhibition efficiency (EI%) and quantum chemical parameters such as EHOMO (Highest Occupied Molecular Orbital Energy), ELUMO (Lowest Unoccupied Molecular Orbital Energy), energy gap (∆E), dipole moment (µ), absolute hardness (η), absolute softness (σ), the absolute electronegativity (χ), the fractions of electrons transferred from the inhibitor molecule to the metallic atom (∆N), the electrophilicity index (ω), total energy (ET) and theoretical corrosion inhibition efficiency (EI %). The generated results show that the electron-donating groups increase the corrosion inhibition efficiency of Khellin in the sequence -NH2> -SH> -H> -NCH2> -NO2. The highest corrosion inhibition efficiency obtained about 98.40% proves that NH2-Khellin is the best corrosion inhibitor of iron.

show abstract

4-(2-(2-(2-(2-(Pyridine-4-yl)ethylthio)ethoxy)ethylthio)ethyl)pyridine as New Corrosion Inhibitor for Mild Steel in 1.0 M HCl Solution: Experimental and Theoretical Studies

Cited by 27 publications

References 84 publications

Quantum chemical and experimental evaluation of the inhibitory action of two imidazole derivatives on mild steel corrosion in sulphuric acid medium

Quantum chemical and experimental evaluation of the inhibitory action of two imidazole derivatives on mild steel corrosion in sulphuric acid medium

Imidazo [1,2-a] Pyrimidine Derivatives as Effective Inhibitor of Mild Steel Corrosion in HCl Solution: Experimental and Theoretical Studies

Theoretical Study of Khellin Derivatives as Corrosion Inhibitors Based on Density Functional Theory (DFT)

Contact Info

Product

Resources

About