Molecular Dynamics, Monte-Carlo Simulations and Atomic Force Microscopy to Study the Interfacial Adsorption Behaviour of Some Triazepine Carboxylate Compounds as Corrosion Inhibitors in Acid Medium

Alaoui, K.; Ouakki, M.; Abousalem, Ashraf S.; Serrar, H.; Galai, M.; Derbali, Sarah; Nouneh, Khalid; Boukhris, Saı̈d; Touhami, M. Ebn; Kacimi, Y. El

doi:10.1007/s40735-018-0196-2

Cited by 75 publications

(6 citation statements)

References 34 publications

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“…A high EHOMO value indicates that it is easier to donate electrons to empty d orbitals in metals. A high EHOMO value facilitates good adsorption to increase the value of corrosion inhibition efficiency by influencing the electron transport process through the adsorbed layer. , The EHOMO values obtained using the DFT and ab initio MP2 methods are displayed in Tables . PP-OCH 3 has the highest E HOMO value, −8.3408 eV (ab initio MP2).…”

Section: Results and Discussionmentioning

confidence: 99%

Corrosion Inhibition Properties of Phenyl Phthalimide Derivatives against Carbon Steel in the Acidic Medium: DFT, MP2, and Monte Carlo Simulation Studies

et al. 2022

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The effectiveness of phenyl phthalimide and its derivatives at preventing corrosion of carbon steel has been tested experimentally using gravimetric and electrochemical measurements. However, experimental studies have not thoroughly explained the structural patterns and coating mechanisms of phenyl phthalimide and its derivatives during corrosion inhibition. In this study, the density functional theory (DFT), ab initio MP2, and Monte Carlo simulation are applied to study phenyl phthalimide (PP) and its derivatives as corrosion inhibitors of carbon steel. The geometry, quantum parameters, and reactive site of the inhibitors were determined by DFT and ab initio MP2 methods. The real environment conditions of corrosion inhibition in the solution phase can be replicated by the Monte Carlo simulation. The corrosion inhibition efficiency of phthalimide derivatives is PP-OCH 3 > PP-CH 3 > PP-H > PP-Cl > PP-NO 2 . The theoretical study is consistent with previously reported experimental results.

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Section: Results and Discussionmentioning

confidence: 99%

Corrosion Inhibition Properties of Phenyl Phthalimide Derivatives against Carbon Steel in the Acidic Medium: DFT, MP2, and Monte Carlo Simulation Studies

et al. 2022

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“…Figure a displays reflectance curves for specimens corroded, dipped in a blank solution, and at various inhibitor doses. Additionally, several samples revealed a decline as the inhibitor type changed (Figure b). − …”

Section: Methodsmentioning

confidence: 99%

An Exploratory Experimental Analysis Backed by Quantum Mechanical Modeling, Spectroscopic, and Surface Study for C-Steel Surface in the Presence of Hydrazone-Based Schiff Bases to Fix Corrosion Defects in Acidic Media

Moustafa,

Abdel-Rahman,

Barakat

et al. 2024

ACS Omega

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This work focuses on developing corrosion control and protecting the environment by creating affordable, sustainable, environmentally friendly, and efficient corrosion resistance chemicals. That is, through synthesized three hydrazone Schiff bases E-2-(1-hydrazonoethyl)thiazole (HTZ), 2-((E)-(((Z)-1-(thiazol-2-yl)ethylidene)hydrazono)methyl)phenol (HTZS), and 2-((E)-(((Z)-1-(pyridin-2-yl)ethylidene)hydrazono)methyl)phenol (HPYS) and corrosion inhibitors for C-steel in 8 M H 3 PO 4 solution that were studied. The chemicals were analyzed by using 1 H NMR and 13 C NMR spectroscopy to learn more about them.Predominantly, the hydrazone-based Schiff bases have been considered powerful inhibitors due to their ability to be adsorbed with very low concentrations through their reactive sites (N, O, and S). Maximum surface (θ max ) coverage and inhibition efficiency of 83.33% were sufficiently found at 99.00 × 10 −3 mol/L concentration of HTZS at 293 K. Galvanostatic experiments demonstrated that raising the concentration of hydrazones improved mass transfer resistance. To study microstructure, scanning, reflectance, and energy-dispersive X-rays were used. Roughness and qualitative adhesion of the adsorbed layer were estimated by an atomic force microscope. After adding 99.00 × 10 −3 mol/L of HTZS, the degree of surface brightness and reflectance increases to 137.20, relative to the corroded electrolyte-free solution 27.70. The roughness (Ra) decreased from 0.468 to 0.088 μm by adding HTZS. A surface morphology study confirmed that adding hydrazones to the C-steel dissolution bath greatly improves the surface's look and texture quality. The atomic absorption spectroscopy technique was used to compare the concentration of the iron ions that remained in the solution after galvanostatic analysis in the absence and presence of the hydrazones under different conditions; it was found that the inhibited solution contained lower concentrations of iron ions as compared to the uninhibited solution. The DFT theoretical analysis verified the observation of hydrazone physical adsorption through bonding electrons that obey kinetic adsorption isotherms. It is based on examining the highest occupied molecular orbital−lowest occupied molecular orbital (HOMO−LUMO), the Fukui functions, and the Mulliken atomic charge. Overall, the results suggest that HTZS is a good corrosion inhibitor with a large surface area due to the presence of S, N, and O atoms, allowing for creating a larger surface due to the large molecular volume of atoms protecting against the corrosion process.

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“…El Ibrahimi (2020) used experimental methodologies in which WL and EIS demonstrated that the correct sequence of %IE follows the order of MPBD > PBD > DMBD, which can be attributed to the presence of electron-donating groups. 133 Alaoui (2018) extensively examined triazepine carboxylate derivatives such as Cl–Me–CO 2 Et, Me–CN, and Cl–Me–CN, with Cl–Me–CN having a %IE of 99% at a concentration of 10 −3 M. 134 Mo (2017) used a Schiff base, N -isonicotinamido-3-methoxy-4-hydroxybenzalaldimine (IM), to create vanillin and isoniazid green corrosion inhibitors, which demonstrated outstanding inhibition effectiveness according to the EIS analysis. 135 Abdallah (2016) utilized phenyl sulphonylethanone derivatives (PSED) compound-1 and compound-2 with reported values of 85.5% and 83.5% at 5 × 10 4 M, respectively.…”

Section: Green Corrosion Inhibition: Current Advancements and Future ...mentioning

confidence: 99%

Principles and theories of green chemistry for corrosion science and engineering: design and application

Verma,

Chauhan,

Aslam

et al. 2024

Green Chem.

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Molecular Dynamics, Monte-Carlo Simulations and Atomic Force Microscopy to Study the Interfacial Adsorption Behaviour of Some Triazepine Carboxylate Compounds as Corrosion Inhibitors in Acid Medium

Cited by 75 publications

References 34 publications

Corrosion Inhibition Properties of Phenyl Phthalimide Derivatives against Carbon Steel in the Acidic Medium: DFT, MP2, and Monte Carlo Simulation Studies

Corrosion Inhibition Properties of Phenyl Phthalimide Derivatives against Carbon Steel in the Acidic Medium: DFT, MP2, and Monte Carlo Simulation Studies

An Exploratory Experimental Analysis Backed by Quantum Mechanical Modeling, Spectroscopic, and Surface Study for C-Steel Surface in the Presence of Hydrazone-Based Schiff Bases to Fix Corrosion Defects in Acidic Media

Principles and theories of green chemistry for corrosion science and engineering: design and application

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