Computational study of some triazole derivatives (un- and protonated forms) and their copper complexes in corrosion inhibition process

Ibrahimi, Brahim El; Soumoue, Aziza; Jmiai, A.; Bourzi, Hassan; Oukhrib, Rachid; Mouaden, Khadija El; Issami, S. El; Bazzi, L.

doi:10.1016/j.molstruc.2016.06.057

Cited by 96 publications

(31 citation statements)

References 38 publications

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“…11,28,29 In addition, the experimental data were associated with theoretical studies and quantum chemistry calculations providing significant information about action mechanism of corrosion inhibitors. [30][31][32] The scientists consider copper a better choice for cooking pots than stainless steel. According to researchers at Southampton University, the use of copper can reduce the infection risks with potentially deadly bacteria such as Escherichia coli.…”

Section: Introductionmentioning

confidence: 99%

Anticorrosive coating based on poly(vinyl acetate) formed by electropolymerization on the copper surface

Samide

Brãtulescu

Merişanu

et al. 2018

J of Applied Polymer Sci

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The poly(vinyl acetate) (PVAC) film was obtained by electropolymerization on the copper electrode using cyclic voltammetry performed in mixed electrolyte based on water/ethyl alcohol/acetic acid containing vinyl acetate (VAc) and benzoyl peroxide as polymerization initiator. The coatings were characterized by optical microscopy, scanning electron microscopy (SEM) and infrared (IR) spectroscopy. The corrosion was induced in hydrochloric acid solution using potentiodynamic measurements and electrochemical impedance spectroscopy (EIS). The microscopic and SEM images revealed the PVAC coating formation and IR spectroscopy confirmed that it exhibits the same characteristic bands as a standard PVAC sample. From the potentiodynamic polarization, the PVAC protective performance of 78% was computed. The EIS measurements showed the occurrence of the surface adsorbed layer with a higher impedance response to the frequency and a phase angle maximum shifted to lower values than those of uncoated samples. In addition, the VAc electropolymerization mechanism was discussed and the PVAC adsorption mechanism on the copper surface was proposed. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 47320.

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Section: Introductionmentioning

confidence: 99%

Anticorrosive coating based on poly(vinyl acetate) formed by electropolymerization on the copper surface

Samide

Brãtulescu

Merişanu

et al. 2018

J of Applied Polymer Sci

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“…The theoretical values of χ metal and η metal for Fe are +7 eV and 0 eV −1 respectively [29]. The value of ΔN indicates the amount of electron transferred from molecule to metal (ΔN > 0) or metal to molecule (ΔN < 0) [41].…”

Section: Methodsmentioning

confidence: 99%

“…Now to find out total interaction energy (E ads ) between the Fe (111) surface and the molecule the following equation is used [41].…”

Section: Methodsmentioning

confidence: 99%

Anti-corrosive properties of quercetin and its derivatives on Fe(111) surface: a quantum chemical approach

2019

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Quercetin, and its derivatives are potential anti-corrosive agents for mild steel in HCl as evaluated by recent weightloss techniques as well as electrochemical studies. But the actual mechanism of anticorrosion and mode of adsorption of these inhibitors have not yet been explored. In the present work corrosion inhibition activity of quercetin, and its derivatives, are explored by density functional theory (DFT) in order to obtain inhibition efficiencies and reactive sites of corresponding compounds as possible corrosion inhibitors on Fe(111) surface. Quantum chemical parameters such as frontier molecular orbital (HOMO, LUMO) energies, charge distribution, electron affinity, ionization potential, dipole moment, hardness, softness, electronegativity, electrophilicity and charge transfer between quercetin and Fe(111) surface have been evaluated. Adsorption energies of quercetin derivatives on iron surface revealed that the binding is mostly chemisorptive in nature. There is close agreement between theoretical and experimental values of corrosion inhibition efficiency. Thus, suitably designed quercetin derivatives can act as good anti-corrosive agents on iron surface.

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“…The corrosion consequences are revealed by the short lifetime of metals/alloys as a result of their degradation, as well as the release of corrosion products, causing environmental pollution. Numerous studies invoke that the corrosion effects can be delayed by assembling protective layers at the metal-environment interface [1][2][3][4][5][6]. One of the easiest and most effective ways involves the adsorption of corrosion inhibitors on the metallic surfaces [7][8][9][10][11].…”

Section: Introductionmentioning

confidence: 99%

Investigation of Polymer Coatings Formed by Polyvinyl Alcohol and Silver Nanoparticles on Copper Surface in Acid Medium by Means of Deep Convolutional Neural Networks

Samide

Stoean

et al. 2019

Coatings

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In order to assemble effective protective coatings against corrosion, electrochemical techniques such as linear potentiometry and cyclic voltammetry were performed on a copper surface in 0.1 mol·L−1 HCl solution containing 0.1% polyvinyl alcohol (PVA) in the absence and presence of silver nanoparticles (nAg/PVA). A recent paradigm was used to distinguish the features of the coatings, that is, a deep convolutional neural network (CNN) was implemented to automatically and hierarchically extract the discriminative characteristics from the information given by optical microscopy images. In our study, the material surface morphology, controlled by the CNN without the interference of the human factor, was successfully conducted to extract the similarities/differences between unprotected and protected surfaces in order to establish the PVA and nAg/PVA performance to retard copper corrosion. The CNN results were confirmed by the classical investigation of copper behavior in hydrochloric acid solution in the absence and presence of polyvinyl alcohol and silver nanoparticles. The electrochemical measurements showed that the corrosion current density (icorr) decreased and polarization resistance (Rp) increased, with both PVA and nAg/PVA being effective inhibitors for copper corrosion in an acid environment, forming polymer protective coatings by adsorption on the metal surface. Furthermore, scanning electron microscopy (SEM) certifies the formation of polymer coatings, revealing a specific morphology of the copper surface in the presence of PVA and nAg/PVA, very different from that of corroded copper in uninhibited solutions. Finally, the correlation of the CNN information with experimental data was reported.

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Computational study of some triazole derivatives (un- and protonated forms) and their copper complexes in corrosion inhibition process

Cited by 96 publications

References 38 publications

Anticorrosive coating based on poly(vinyl acetate) formed by electropolymerization on the copper surface

Anticorrosive coating based on poly(vinyl acetate) formed by electropolymerization on the copper surface

Anti-corrosive properties of quercetin and its derivatives on Fe(111) surface: a quantum chemical approach

Investigation of Polymer Coatings Formed by Polyvinyl Alcohol and Silver Nanoparticles on Copper Surface in Acid Medium by Means of Deep Convolutional Neural Networks

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