Corrosion inhibition of aluminum in 1 M HCl by novel pyrimidine derivatives, EFM measurements, DFT calculations and MD simulation

Abdelshafi, N.S.; Sadik, Mervat A.; Shoeib, Madiha A.; Halim, Shimaa Abdel

doi:10.1016/j.arabjc.2021.103459

Cited by 33 publications

(12 citation statements)

References 58 publications

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“…aAll parameters in eV except Δ N is dimensionless quantity.bAll values are corrected according to the procedure in ref. 48.cThe lowest excitation energy before correction.…”

Section: Resultsmentioning

confidence: 99%

“… b All values are corrected according to the procedure in ref. 48 . c The lowest excitation energy before correction.…”

Section: Resultsmentioning

confidence: 99%

“…The more prominent peaks were used to determine the corrosion current density ( i corr ), the Tafel slopes ( β c and β a ) and the causality factors (CF-2 and CF-3). Eqn (5); 47,48 can be used to determine efficiency as a function of current density.…”

Section: Experimental Partmentioning

confidence: 99%

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Insight into the corrosion mitigation performance of three novel benzimidazole derivatives of amino acids for carbon steel (X56) in 1 M HCl solution

et al. 2023

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“…aAll parameters in eV except Δ N is dimensionless quantity.bAll values are corrected according to the procedure in ref. 48.cThe lowest excitation energy before correction.…”

Section: Resultsmentioning

confidence: 99%

“… b All values are corrected according to the procedure in ref. 48 . c The lowest excitation energy before correction.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Insight into the corrosion mitigation performance of three novel benzimidazole derivatives of amino acids for carbon steel (X56) in 1 M HCl solution

et al. 2023

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“…Theoretically, Aluminum (Al) has absolute electronegativity(χ Al ) and hardness (η Al ) values of 3.23 eV/mole and 0 eV/mole) respectively [19,21]. Meanwhile, the inverse of hardness, softness, is likewise a quantum parameter that may be determined using equation 4 [22].…”

Section: Molecular Modelingmentioning

confidence: 99%

Corrosion Inhibition Potential of Thiosemicarbazide Derivatives on ALuminium: Insight from Molecular Modelling and QSARs Approaches

Ogunyemi

Ojo

2023

J. Nig. Soc. Phys. Sci.

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The potentials of six thiosemicarbazide derivatives towards corrosion inhibition were investigated theoretically using density functional theory (DFT) and quantitative structural-activity relationships (QSARs) methods. Their performance as corrosion inhibitors were evaluated using their calculated quantum chemical parameters such as molecular weight, softness, electronegativity, dipole moments, hardness, bandgap energy (\Delta E), highest occupied molecular orbital energy (EHOMO), and the lowest unoccupied molecular orbital energy (ELUMO). Regression analysis was carried out using the ordinary least square method to develop a model that establishes the relationship between chemical parameters and inhibition efficiencies that have been measured experimentally. According to the results, quantum chemical parameters confirm the inhibition potential of TSC5 to be greater than TSC2, while the predicted inhibition efficiencies of the studied thiosemicarbazide derivatives correspond to experimentally reported values with a root mean square error (%) of 1.116 and correlation coefficient of 0.998. The high correlation demonstrates and validates the quantum chemical approach’s reliability in studying corrosion inhibition on a metal surface. The validation of the developed model internally and externally demonstrates that it is robust and stable, with high predictability

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“…Computational approaches such as DFT and MD simulations are considered to be effective, versatile and trending methods of designing and rationalizing corrosion inhibition properties of small to large systems [27][28][29]. The computational method provides insight into the reactivity parameters of a molecule and the relationship between these parameters and corrosion inhibition efficiency [30]. Also, MD simulations provide insight into the orientation, adsorption and binding energy of the inhibitor molecules on metallic surface [31].…”

Section: Introductionmentioning

confidence: 99%

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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Corrosion inhibition of aluminum in 1 M HCl by novel pyrimidine derivatives, EFM measurements, DFT calculations and MD simulation

Cited by 33 publications

References 58 publications

Insight into the corrosion mitigation performance of three novel benzimidazole derivatives of amino acids for carbon steel (X56) in 1 M HCl solution

Insight into the corrosion mitigation performance of three novel benzimidazole derivatives of amino acids for carbon steel (X56) in 1 M HCl solution

Corrosion Inhibition Potential of Thiosemicarbazide Derivatives on ALuminium: Insight from Molecular Modelling and QSARs Approaches

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

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Corrosion inhibition of aluminum in 1 M HCl by novel pyrimidine derivatives, EFM measurements, DFT calculations and MD simulation

Cited by 33 publications

References 58 publications

Insight into the corrosion mitigation performance of three novel benzimidazole derivatives of amino acids for carbon steel (X56) in 1 M HCl solution

Insight into the corrosion mitigation performance of three novel benzimidazole derivatives of amino acids for carbon steel (X56) in 1 M HCl solution

Corrosion Inhibition Potential of Thiosemicarbazide Derivatives on ALuminium: Insight from Molecular Modelling and QSARs Approaches

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

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Corrosion inhibition of aluminum in 1 M HCl by novel pyrimidine derivatives, EFM measurements, DFT calculations and MD simulation