Controlling C-steel dissolution in 1 M HCl solution using newly synthesized ρ-substituted imine derivatives: Theoretical (DFT and MCs) and experimental investigations

Salim, MM.; Azab, M.M.; Abo-Riya, Mohamed A.; Abd-El-Raouf, M.; Basiony, N.M. El

doi:10.1016/j.molstruc.2022.134357

Cited by 18 publications

(3 citation statements)

References 47 publications

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“…The polarization resistance ( R p ) values increase with the rise in inhibitor concentrations, leading to an increase in the number of adsorbed molecules. This suggests that these extracts are effective inhibitors [46,47] . As the concentration increases, more molecules from the extracts ( OgW and OgE ) accumulate on mild steel, significantly restricting the corrosion process.…”

Section: Resultsmentioning

confidence: 99%

“…This suggests that these extracts are effective inhibitors. [46,47] As the concentration increases, more molecules from the extracts (OgW and OgE) accumulate on mild steel, significantly restricting the corrosion process. At a concentration of 400 mg/L of the tested extracts, the polarization resistance R p was 71.4 Ω cm 2 and 139.5 Ω cm 2 , respectively.…”

Section: Conc (Mg/l)mentioning

confidence: 99%

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Origanum Grosii Extracts as Novel Eco‐Friendly Corrosion Inhibitors for Mild Steel In HCl Medium

Elyoussfi,

Hassouni,

Benhiba

et al. 2024

Chemistry & Biodiversity

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Two green inhibitors extracted from an endemic species (Origanum grosii (Og)) using two solvents of different polarity (water and ethanol), OgW (aqueous extract) and OgE (ethanolic extract), were used for the anticorrosion of mild steel (M steel) in a 1M HCl medium. Anticorrosive performance of OgW and OgE was assessed using electrochemical techniques, weight loss method and SEM/EDX surface analysis. The results show that OgW achieves a maximum inhibition efficiency of 92% and that the extract in aqueous medium is more efficient than the extract in ethanolic medium (less polar). Both extracts act as mixed inhibitors and their corrosion process is predominantly governed by charge transfer. Concentration and temperature effect was studied and shown that they are two antagonistic parameters for the evolution of inhibitory effectiveness of OgW and OgE. The adsorption isotherms of the two inhibitors OgE and OgW obey to the Langmuir adsorption model. Moreover, the examination of SEM and EDX support a deposit of both extracts on metal surface by an adsorption phenomenon. Besides, theoretical approach of the molecular structures of the major compounds M‐OgW and M‐OgE and inhibition efficiency was examined via DFT calculations and molecular dynamics simulations and it was consistent with the experimental findings.

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Section: Resultsmentioning

confidence: 99%

Section: Conc (Mg/l)mentioning

confidence: 99%

Origanum Grosii Extracts as Novel Eco‐Friendly Corrosion Inhibitors for Mild Steel In HCl Medium

Elyoussfi,

Hassouni,

Benhiba

et al. 2024

Chemistry & Biodiversity

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show abstract

“…)/[2 (η Fe + η compd. )], where the work function (φ) of Fe (1 1 0) plan is 4.82 Ev, refer to Table 8 84 . According to Lukovits’s findings, when ΔN is less than 3.6 85 , the adsorption probability features of the adsorbent increases with growing ΔN value.…”

Section: Resultsmentioning

confidence: 99%

Electrochemical, surface analysis, computational and anticorrosive studies of novel di-imine Schiff base on X65 steel surface

Ahmed

Migahed

Basiony

et al. 2023

Sci Rep

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The inhibitory effect of di-imine-SB namely ((N1Z, N4E)-N1, N4-bis (4 (dimethylamino) benzylidene) butane 1,4-diamine) on X65-steel in 1 M HCl has been investigated experimentally and theoretically. The electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), and weight loss outcomes display the anticorrosion properties of “di-imine- SB”. The inhibitory efficiency exceeds 90% at the optimal concentration of 1 × 10–3 M “di-imine- SB”. The metal surface was examined further using scanning electron microscope (SEM) and energy dispersive X-ray (EDX). The effectiveness of the di-imine-SB is returned into its adsorption on X65-steel surface and found in agreement with Langmuir adsorption isotherm. According to the standard Gibbs free energy of adsorption $$({\Delta G}_{ads}^{^\circ })$$ ( Δ G ads ∘ ) , di-imine-SB adsorption tends to be chemical rather than physical, it increases the activation energy ($${\mathrm{E}}_{a}$$ E a ) of metal dissolution reaction and makes it hard to occur. The PDP data suggested anodic and cathodic type of the di-imine-SB inhibitor. Meanwhile, increasing the resistance of X65-steel to 301 Ω cm2 after adding 1 mM of di-imine-SB confirms its protective effect. Whereas, the positive value of the fraction of electron transference (ΔN, 0.746), confirms the affinity of di-imine-SB to share electrons to the partially filed 3d-orbital of Fe forming strong protective film over X65-steel surface. Aided by Monte Carlo (MC) simulation, the calculated adsorption energy (Eads) suggests excessive adsorption affinity of di-imine-SB on metal surface over the corrosive chlorides and hydronium ions. A good correlation between the theoretical hypothesis and the experimental inhibition efficiency has been achieved. The comparative study showed the superior of the di-imine-SB as potential corrosion inhibitor compared with those reported before. Finally, global reactivity descriptors; electron affinity (A), ionization potential (I), electronegativity (χ), dipole moment (µ), global hardness ($$\eta$$ η ), electrophilicity index and, Fukui indices were also calculated and found well correlated to the reactivity of di-imine-SB.

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Investigation of the effect on the adsorption behavior of poly(aspartic acid) and poly(glutamic acid)on Fe (110) surface by DFT and MD

Wu,

Liu,

Luo

et al. 2023

J Polym Res

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Controlling C-steel dissolution in 1 M HCl solution using newly synthesized ρ-substituted imine derivatives: Theoretical (DFT and MCs) and experimental investigations

Cited by 18 publications

References 47 publications

Origanum Grosii Extracts as Novel Eco‐Friendly Corrosion Inhibitors for Mild Steel In HCl Medium

Origanum Grosii Extracts as Novel Eco‐Friendly Corrosion Inhibitors for Mild Steel In HCl Medium

Electrochemical, surface analysis, computational and anticorrosive studies of novel di-imine Schiff base on X65 steel surface

Investigation of the effect on the adsorption behavior of poly(aspartic acid) and poly(glutamic acid)on Fe (110) surface by DFT and MD

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