DFT/electronic scale, MD simulation and evaluation of 6-methyl-2-(p-tolyl)-1,4-dihydroquinoxaline as a potential corrosion inhibition

Benhiba, F.; Hsissou, Rachid; Benzekri, Zakaria; Echihi, S.; El-Blilak, J.; Boukhris, Saı̈d; Bellaouchou, A.; Guenbour, A.; Oudda, H.; Warad, Ismail; Sebbar, Nada Kheira; Zarrouk, A.

doi:10.1016/j.molliq.2021.116539

Cited by 59 publications

(18 citation statements)

References 78 publications

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“…Figure 1 provides the stability of the open circuit potential for all curves around at 800 s, indicating that 900 s is more than enough for the system to obtain a stable OCP [ 38 ]. The character of OCP with the presence of PPD was little changed from that without PPD.…”

Section: Resultsmentioning

confidence: 99%

Experimental and Theoretical Tests on the Corrosion Protection of Mild Steel in Hydrochloric Acid Environment by the Use of Pyrazole Derivative

et al. 2023

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In this study, 1,5-diallyl-1H-pyrazolo [3,4-d] pyrimidin-4 (5H)-one (PPD) was evaluated as an anticorrosion agent for mild steel (MS) in 1 M HCl. The analysis was performed by weight loss (WL), potentiodynamic polarization measurement, and electrochemical impedance spectroscopy (EIS). The Tafel polarization showed that PPD is a mixed-type inhibitor and reaches 94% of the protective efficiency at 10−3 M. EIS results indicated that the resistance to charge transfer increases with increasing inhibitor concentration and the corrosion of MS is controlled by a charge transfer process. The inhibitor adsorption on the MS surface obeyed the Langmuir’s adsorption isotherm. Thermodynamic parameters were calculated to elaborate the corrosion inhibition mechanism. The micrographic analysis revealed the existence of a barrier layer on the electrode surface with the presence of PPD. Theoretical examinations performed by electronic/atomic computer simulations confirmed that the obtained results were found to be consistent with experimental findings.

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Section: Resultsmentioning

confidence: 99%

Experimental and Theoretical Tests on the Corrosion Protection of Mild Steel in Hydrochloric Acid Environment by the Use of Pyrazole Derivative

et al. 2023

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“…The optimization of 2-arylidene-indan-1,3-dione derivatives (Fig. 1) was done by employing DFT technique with B3LYP functional and 6-31G(d) basis set after initially running the conformal distribution to obtain the most stable conformal (lowest energy conformal) using molecular mechanics force field (MMFF) [32]. This level of theory has been described to be consistent with experimental findings [29].…”

Section: Density Functional Theory (Dft) Studiesmentioning

confidence: 74%

Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation

Oyeneyin

Ojo

Ipinloju

et al. 2022

Beni-Suef Univ J Basic Appl Sci

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Background Corrosion is a threat to material strength and durability. Electron-rich organic inhibitor may offer good corrosion mitigation potentials. In this work, anti-corrosion potentials of nine derivatives of 1H-indene-1,3-dione have been investigated using density functional theory (DFT) approach and molecular dynamics (MD) simulation. Chemical reactivity descriptors like energies of lowest unoccupied molecular orbital (ELUMO), highest occupied molecular orbital (EHOMO), electron affinity (A), ionization potential (I), energy gap (ΔEgap), global hardness (η), global softness (σ), electronegativity (χ), electrophilicity (ω), number of transferred electrons (ΔN) and back-donation (ΔEback-donation) were computed at DFT/B3LYP/6-31G(d) theoretical level. The local reactive sites and the charge partitioning on the compounds were studied using Fukui indices and molecular electrostatic potential (MEP) surface analysis. The adsorption behavior and the binding energy of the inhibitors on Fe (110) surface in hydrochloric acid solution were investigated using MD simulation. Results The high chemical reactivity, kinetic instability and good corrosion inhibition potentials demonstrated by the inhibitors are rationalized based on their high EHOMO, A, σ, ΔN, ΔEback-donation, and low ΔEgap, ELUMO, I and η. A wide difference of approximately 2.4–3.2 eV between the electronegativities of iron and the 1H-inden-1,3-diones suggests good charge transfer tendency from the latter to the low-lying vacant d-orbitals of iron. The heteroatoms (O and N) and the aromatic moieties are the nucleophilic sites on the inhibitors for effective adsorption on the metal surface as shown by condensed Fukui dual functions and MEP analysis. The MD simulation shows good interaction and strong binding energy between the inhibitor and Fe (110) surface. Conclusions Effective surface coverage and displacement of H3O+, Cl− and water molecules from Fe (110) surface by the inhibitors indicate good corrosion inhibition properties of the inden-1,3-diones. 2-((4,7-dimethylnaphthalen-1-yl)methylene)-1H-indene-1,3(2H)-dione display low energy gap, strongest binding interaction and most stabilized iron-inhibitor configuration, hence, the best anti-corrosion potential. Graphical abstract

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“…As depicted in Figure , the Langmuir isotherm exhibits an almost unitary correlation for both L4 and L6 inhibitors. The formula expressing the Langmuir isotherm is denoted by eq C θ = 1 K a d s + C where K ads denotes the adsorption/desorption equilibrium constant and C stands for L4 or L6 concentration in the medium. The high values of K ads emphasize the potent adsorption of both of the tested inhibitors.…”

Section: Resultsmentioning

confidence: 99%

“…This can be a consequence of the development of a barrier layer on the CS substrate. A review of Table unveils that C dl values consistently subside with the gradual addition of L4 or L6 molecules, which might be attributed to a lowering of local dielectric constant along with CS exposure and/or an apparent increment in the electrical double-layer thickness . One might be suggested that the observed trend might be allocated to the coverage of the metal surface by L4 or L6 molecules.…”

Section: Resultsmentioning

confidence: 99%

Adsorption and Inhibition Mechanisms of New Pyrazole Derivatives for Carbon Steel Corrosion in Hydrochloric Acid Solutions Based on Experimental, Computational, and Theoretical Calculations

Adlani,

Benzbiria,

Titi

et al. 2024

ACS Omega

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The study aims to synthesize two green pyrazole compounds, N-((1H-pyrazol-1yl)methyl)-4-nitroaniline (L4) and ethyl 5-methyl-1-(((4-nitrophenyl)amino)methyl)-1H-pyrazole-3-carboxylate (L6), and test their action as corrosion inhibitors for carbon steel (CS) in a 1 M HCl solution. Both chemical and electrochemical methods, namely, gravimetric measurements (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS), were used to assess the efficiency of the investigated molecules. DFT calculations at B3LYP/6-31++G (d, p) and molecular dynamics simulation were used to carry out quantum chemical calculations in order to link their electronic characteristics with the findings of experiments. The organic products exhibited good anticorrosion ability, with maximum inhibition efficiencies (IE %) of 91.8 and 90.8% for 10 −3 M L6 and L4, respectively. In accordance with PDP outcomes, L6 and L4 inhibitors act as mixed-type inhibitors. Assessment of the temperature influence evinces that both L4 and L6 are chemisorbed on CS. The adsorption of L4 and L6 on CS appears to follow the Langmuir isotherm. Scanning electron microscopy and UV−visible disclose the constitution of a barrier layer, limiting the accessibility of corrosive species to the CS surface. Theoretical studies were performed to support the results derived from experimental techniques (WL, PDP, and EIS).

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DFT/electronic scale, MD simulation and evaluation of 6-methyl-2-(p-tolyl)-1,4-dihydroquinoxaline as a potential corrosion inhibition

Cited by 59 publications

References 78 publications

Experimental and Theoretical Tests on the Corrosion Protection of Mild Steel in Hydrochloric Acid Environment by the Use of Pyrazole Derivative

Experimental and Theoretical Tests on the Corrosion Protection of Mild Steel in Hydrochloric Acid Environment by the Use of Pyrazole Derivative

Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation

Adsorption and Inhibition Mechanisms of New Pyrazole Derivatives for Carbon Steel Corrosion in Hydrochloric Acid Solutions Based on Experimental, Computational, and Theoretical Calculations

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