In-depth insight into the inhibition mechanism of pyrimidine derivatives on the corrosion of carbon steel in CO2-containing environment based on experiments and theoretical calculations

Hou, Baoshan; Li, Y.Y.; Zhu, G.Y.; Lei, Ying; Wang, X.; Liu, H.F.; Zhang, G.A.

doi:10.1016/j.corsci.2021.109236

Cited by 63 publications

(10 citation statements)

References 61 publications

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“…The active site of the DFDS molecule is the – S–S– group. It is also confirmed by the ESP distribution on the inner surface (Figure c,d), with extremely large values of orange spheres and very small values of cyan spheres distributed in the electrophilic and nucleophilic parts of the 2-FFT and DFDS molecules, respectively . That is, the maximum ESP value (24.97 kcal/mol) of the 2-FFT molecule is located near the furan ring and the minimum ESP value (−31.86 kcal/mol) is located near the – SH group.…”

Section: Resultsmentioning

confidence: 99%

Exploring the Effectiveness of Natural Food Flavors in Protecting Carbon Steel against CO₂–Induced Corrosion

et al. 2023

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Two food flavors, furfuryl mercaptan (2-FFT) and difurfuryl disulfide (DFDS), were investigated as green corrosion inhibitors for the N80 steel in a CO 2 -saturated solution containing 3.5% NaCl. Experimental methods, quantum chemical calculations, and molecular dynamics simulation were employed to evaluate the effectiveness of 2-FFT and DFDS. The results of the study indicate that both 2-FFT and DFDS act as mixed corrosion inhibitors, with a dominant inhibition effect on the cathodic reaction. 2-FFT is physiochemically adsorbed on the steel surface in a tiled form through the furan ring and the − SH groups as adsorption sites. On the other hand, DFDS is chemisorbed on the steel surface through the − S−S− groups in a parallel manner. DFDS exhibits a higher tendency for electron transfer and stronger adsorption to steel compared to 2-FFT. Overall, this study highlights the potential of natural food flavors as effective and environmentally friendly corrosion inhibitors for carbon steel in CO 2saturated environments. The findings of this research can contribute to the development of sustainable and nontoxic corrosion inhibitors for the oil and gas industry.

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Section: Resultsmentioning

confidence: 99%

Exploring the Effectiveness of Natural Food Flavors in Protecting Carbon Steel against CO₂–Induced Corrosion

et al. 2023

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“…According to Figure 10, both CTSB and HQ-CTSB are adsorbed on the Fe(110) surface in parallel orientation, where the entire molecule of HQ-CTSB achieves a coplanar structure through the benzyl as well as the quinoline ring by C C single bond twisting, which facilitates its more coverage on the Fe surface. 48 The interaction energy value may reflect the adsorption strength between the corrosion inhibitor molecule and the Fe(110) surface. It has been shown that the greater the binding energy, the more stable molecule adsorption on the Fe surface and the stronger the inhibitory effect.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

8‐Hydroxyquinoline‐functionalized chitosan Schiff base as an efficient and environmentally friendly corrosion inhibitor for N80 steel in acidic environments

et al. 2023

J of Applied Polymer Sci

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Chitosan is an environmentally friendly biomolecule with great potential for application in metal corrosion protection. First, Chitosan benzaldehyde schiff base (CTSB) and 8‐hydroxyquinoline functionalized chitosan benzaldehyde schiff base (HQ‐CTSB) were synthesized from chitosan, benzaldehyde, and 8‐hydroxyquinoline as high‐efficiency and environment‐friendly corrosion inhibitors. The structures of the synthesized products were characterized by infrared spectroscopy. The corrosion of N80 steel was tested using electrochemical measurements and analysis by varied concentrations of CTSB and HQ‐CTSB in a hydrochloric acid solution. The PDP results confirmed that both CTSB and HQ‐CTSB corrosion inhibitors were mixed corrosion inhibitors. Furthermore, the EIS findings revealed that the corrosion inhibition efficiency of the two inhibitors was 87.11% and 98.52% at 800 mg/L, respectively. According to SEM and XPS analyses, the CTSB and HQ‐CTSB molecules bonded to the surface of N80 steel and formed a surface protective layer. Density functional theory (DFT) calculations showed that CTSB and HQ‐CTSB have multiple active sites that may become adsorbent on the metal surface. And molecular dynamics (MD) simulations showed that corrosion inhibitors CTSB and HQ‐CTSB lie flat on the surface of Fe(110). The theoretical calculation agreed well with the experimental results.

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“…The Metropolis Monte Carlo method [20] included in Adsorption Locator module [21,22] is used to calculate the low energy configuration of the three inhibitor candidates Pyr-3, Pyr-7, and Pyr-9 on the iron surface. The molecular dynamics simulations procedures have been described elsewhere [23,24].…”

Section: Computational Detailsmentioning

confidence: 99%

Studies on the Effect of Some Pyrimidine Derivatives on the Corrosion of Iron in 1M Hydrochloric Acid

et al. 2021

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The effect of three pyrimidine derivatives namely, 6-amino-3,4-dihydropryimidin-2(1H)-thione (Pyr-3) , ethyl (R)-2mercapto-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (Pyr-7) and ethyl (R)-6-(4-chlorophenyl)-2-mercapto-4methyl-1,6-dihydropyrimidine-5-carboxylate (Pyr-9) on the corrosion of iron in 1.0 M HCl in absence and presence of various concentrations ranging from 10 -3 to 10 -7 M has been studied. Both electrochemical (potentiodynamic, electrochemical impedance spectroscopy and electrochemical frequency modulation) and computational studies (quantum chemical calculations and molecular dynamic simulations) have been used in this study. Electrochemical investigations show the effectiveness of the studied pyrimidine derivatives as corrosion inhibitors. The best inhibition efficiency reached 96% for Pyr-9 at 10 -3 M. The studied pyrimidine derivatives were of mixed type inhibitor. Equivalent circuit for the studied system was determined. The studied pyrimidine derivatives follow Langumir adsorption isotherm. Computational study confirms the experimental investigation.

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In-depth insight into the inhibition mechanism of pyrimidine derivatives on the corrosion of carbon steel in CO2-containing environment based on experiments and theoretical calculations

Cited by 63 publications

References 61 publications

Exploring the Effectiveness of Natural Food Flavors in Protecting Carbon Steel against CO₂–Induced Corrosion

Exploring the Effectiveness of Natural Food Flavors in Protecting Carbon Steel against CO₂–Induced Corrosion

8‐Hydroxyquinoline‐functionalized chitosan Schiff base as an efficient and environmentally friendly corrosion inhibitor for N80 steel in acidic environments

Studies on the Effect of Some Pyrimidine Derivatives on the Corrosion of Iron in 1M Hydrochloric Acid

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In-depth insight into the inhibition mechanism of pyrimidine derivatives on the corrosion of carbon steel in CO2-containing environment based on experiments and theoretical calculations

Cited by 63 publications

References 61 publications

Exploring the Effectiveness of Natural Food Flavors in Protecting Carbon Steel against CO2–Induced Corrosion

Exploring the Effectiveness of Natural Food Flavors in Protecting Carbon Steel against CO2–Induced Corrosion

8‐Hydroxyquinoline‐functionalized chitosan Schiff base as an efficient and environmentally friendly corrosion inhibitor for N80 steel in acidic environments

Studies on the Effect of Some Pyrimidine Derivatives on the Corrosion of Iron in 1M Hydrochloric Acid

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Product

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Exploring the Effectiveness of Natural Food Flavors in Protecting Carbon Steel against CO₂–Induced Corrosion

Exploring the Effectiveness of Natural Food Flavors in Protecting Carbon Steel against CO₂–Induced Corrosion