Green synthesis, electrochemical, DFT studies and MD simulation of novel synthesized thiourea derivatives on carbon steel corrosion inhibition in 1.0 M HCl

El-Mokadem, T. H; Hashem, A.I; El‐Sattar, Nour E. A. Abd; A, Dawood E.; Abdelshafi, N.S.

doi:10.1016/j.molstruc.2022.134567

Cited by 37 publications

(12 citation statements)

References 46 publications

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“…These results indicated that PASP formed a protective layer on the coupon surface, which was enhanced by GLU. A hydrophobic surface could retard the adhesion of corrosive substances on the surface, which also benefits corrosion inhibition . Furthermore, the surface roughness of coupons was analyzed with AFM.…”

Section: Resultsmentioning

confidence: 99%

Glutamic Acid Enhances the Corrosion Inhibition of Polyaspartic Acid on Q235 Carbon Steel

Gong,

Li,

et al. 2023

ACS Omega

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Currently, poly(aspartic acid) (PASP) is used with traditional toxic agents for corrosion inhibition, which greatly reduces the environmental significance of PASP as a green inhibitor. Amino acids, small-molecule compounds with amino and carboxyl groups, may react with PASP and act as chains to link PASP molecules, which might enhance the inhibition of PASP on metal corrosion. In this study, we selected glutamic acid (GLU) as a typical amino acid to explore the potential synergistic effect of the amino acid and PASP on corrosion inhibition via electrochemical experiments and molecular dynamics simulation. The corrosion inhibition of PASP was promoted by GLU with less weight loss and less pitting. The results of molecular dynamics simulation showed that GLU could bind with PASP at carboxyl groups and amino groups via donor–acceptor interactions and accelerate the diffusion of PASP to the carbon steel surface. Furthermore, the binding between PASP and the carbon steel surface can be enhanced by GLU, resulting in a dense and stable protective film. To the best of our knowledge, this is the first investigation into the mechanism of an amino acid as an enhancer to improve corrosion inhibition. This work provides a new strategy to enhance existing green inhibitors, which would significantly reduce the cost of cooling water treatment and its adverse environmental impacts.

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Section: Resultsmentioning

confidence: 99%

Glutamic Acid Enhances the Corrosion Inhibition of Polyaspartic Acid on Q235 Carbon Steel

Gong,

Li,

et al. 2023

ACS Omega

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“…Additionally, scientists noted that the site of the molecules with the largest global softness (σ) is where inhibitor molecules adsorb onto the surface of the C-steel. It is evident that HTZS has the highest degree of softness and, hence, the greatest ability to protect the surface of the C-steel, which is consistent with experimental findings. − The interaction between C-steel and hydrazone inhibitor molecules is related to the ionization energy ( I ) and electron affinity ( A ) of produced inhibitors …”

Section: Methodsmentioning

confidence: 99%

“…In addition, the idea of net electrophilicity (Δω ± ) was recently suggested by El-Mokadema et al, which measures and compares a molecule’s electrophilicity in relation to its original nucleophilicity. Eq was employed to compute this parameter. Δ ω ± = false{ ω + − ( − ω − ) false} ⁣ or ⁣ Δ ω ± = true{ ω + − ( 1 ω − ) true} …”

Section: Methodsmentioning

confidence: 99%

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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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“…Several recent reports have demonstrated the significance of computational calculations for evaluating the inhibition efficiency of organic corrosion inhibitors [46][47][48][49][50]. In addition, mechanisms were postulated for the physio-chemical adsorption of heterocyclic structures on the surface of metals.…”

Section: Introductionmentioning

confidence: 99%

Bis(dimethylpyrazolyl)-aniline- s -triazine derivatives as efficient corrosion inhibitors for C-steel and computational studies

Hammud,

Sheikh,

Shawish

et al. 2024

R. Soc. Open Sci.

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4,6-Bis(3,5-dimethyl- 1H -pyrazol-1-yl)- N -phenyl-1,3,5-triazin-2-amine ( PTA-1 ), N -(4-bromophenyl)-4,6-bis(3,5-dimethyl- 1H -pyrazol-1-yl)-1,3,5-triazin-2-amine ( PTA-2 ) and 4,6-bis(3,5-dimethyl- 1H -pyrazol-1-yl)- N -(4-methoxyphenyl)-1,3,5-triazin-2-amine ( PTA-3 ) were synthesized and characterized. Their corrosion inhibition of carbon C-steel in 0.25 M H 2 SO 4 was studied by electrochemical impedance. The inhibition efficiency (IE%) of triazine was superior due to the cumulative inhibition of triazine core structure and pyrazole motif. Potentiodynamic polarizations suggested that s -triazine derivatives behave as mixed type inhibitors. The IE% values were 96.5% and 93.4% at 120 ppm for inhibitor PTA-2 and PTA-3 bearing –Br and –OCH 3 groups on aniline, respectively. While PTA-1 without an electron donating group showed only 79.0% inhibition at 175 ppm. The adsorption of triazine derivatives followed Langmuir and Frumkin models. The values of adsorption equilibrium constant K ° ads and free energy change Δ G ° ads revealed that adsorption of inhibitor onto steel surface was favoured. A corrosion inhibition mechanism was proposed suggesting the presence of physical and chemical interactions. Density functional theory computational investigation corroborated nicely with the experimental results. Monte Carlo simulation revealed that the energy associated with the metal/adsorbate arrangement d E ads /d N i , for both forms of PTA-2 and PTA-3 with electron donating groups (−439.73 and −436.62 kcal mol −1 ) is higher than that of PTA-1 molecule (−428.73 kcal mol −1 ). This aligned with experimental inhibition efficiency results.

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Green synthesis, electrochemical, DFT studies and MD simulation of novel synthesized thiourea derivatives on carbon steel corrosion inhibition in 1.0 M HCl

Cited by 37 publications

References 46 publications

Glutamic Acid Enhances the Corrosion Inhibition of Polyaspartic Acid on Q235 Carbon Steel

Glutamic Acid Enhances the Corrosion Inhibition of Polyaspartic Acid on Q235 Carbon Steel

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

Bis(dimethylpyrazolyl)-aniline- s -triazine derivatives as efficient corrosion inhibitors for C-steel and computational studies

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