Experimental and quantum investigations of novel corrosion inhibitors based triazene derivatives for mild steel

Mahross, Mahmoud H.; Taher, M. A.; Mostfa, M. A.; Chong, Kwok Feng; Ali, Gomaa A. M.

doi:10.1016/j.molstruc.2021.130831

Cited by 5 publications

(3 citation statements)

References 56 publications

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Section: Resultsmentioning

confidence: 52%

“…From Figure 10 that in the blank solution, the surface corrosion of Q235 is the most serious, but with the addition of OL, the surface corrosion degree of Q235 decreases, indicating that OL hinders the occurrence of corrosion, and under different concentrations of OL, its corrosion inhibition effect matches with the weight loss experiment and electrochemical experiment. 45 At 298 K and 40 mg/L, the inhibition effect is the best, but with the increase in temperature, the inhibition effect decreases. Figure 11 shows Q235 surface with 40-mg/L inhibitor concentration at different temperatures.…”

Section: Sem + Edsmentioning

confidence: 94%

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Extraordinary corrosion inhibition efficiency of omeprazole in 1 M HCl solution: Experimental and theoretical investigation

Wang

Liu

et al. 2023

Surface & Interface Analysis

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Omeprazole (OL) as a green and efficient drug corrosion inhibitor was first investigated for the corrosion inhibition of Q235 carbon steel at 298, 308, and 318 K. Open circuit potential, Tafel, electrochemical impedance spectroscopy, and weight loss were used to evaluate the inhibition performance toward Q235 carbon steel in HCl medium. The results showed that OL exhibited excellent corrosion protection to carbon steel at different temperatures because of forming the compact and ordered OL adsorption film on Q235 surface. Especially, the inhibition efficiency increased to 96.11%, 95.12%, and 94.04% for 40-mg/L OL in Tafel at 298, 308, and 318 K. Meanwhile, N-Fe and S-Fe bonds determined from X-ray photoelectron spectroscopy revealed the multiple anchoring interactions between steel and OL with S and N atoms as the active sites. Density functional theory and molecular dynamics simulations showed the low energy gap ΔE and high adsorption energy values, besides the radial distribution function (RDF) indicating the strong chemical sorption of OL on Fe surface, which proved the superior corrosion inhibition efficiency of OL at a molecular or atomic level.

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Section: Resultsmentioning

confidence: 52%

Section: Sem + Edsmentioning

confidence: 94%

Extraordinary corrosion inhibition efficiency of omeprazole in 1 M HCl solution: Experimental and theoretical investigation

Wang

Liu

et al. 2023

Surface & Interface Analysis

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“…Both HOMO and LUMO are crucial parameters in quantum chemistry [49,50]. Typically, the ionization potential (E ion. )…”

Section: Homo-lumo Analysismentioning

confidence: 99%

Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations

et al. 2022

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In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives (X = O (compound 1), S (compound 2), and Se (compound 3)). We discovered that the features improve dramatically at 6-31G** and B3LYP/6-311+G** levels. The level of theory for the molecular structure was optimized first, followed by the frontier molecular orbital theory development to assess molecular stability and reactivity. Molecular orbital calculations, such as the HOMO–LUMO energy gap and the mapping of molecular electrostatic potential surfaces (MEP), were performed similarly to DFT calculations. In addition, the electrostatic potential of the molecule was used to map the electron density on a surface. In addition to revealing molecules’ size and shape distribution, this study also shows the sites on the surface where molecules are most chemically reactive.

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Corrosion inhibition behavior of the synthesized pyrazoline-sulfonamide hybrid of mild steel in aqueous solutions: experimental and quantum investigations

et al. 2022

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Experimental and quantum investigations of novel corrosion inhibitors based triazene derivatives for mild steel

Cited by 5 publications

References 56 publications

Extraordinary corrosion inhibition efficiency of omeprazole in 1 M HCl solution: Experimental and theoretical investigation

Extraordinary corrosion inhibition efficiency of omeprazole in 1 M HCl solution: Experimental and theoretical investigation

Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations

Corrosion inhibition behavior of the synthesized pyrazoline-sulfonamide hybrid of mild steel in aqueous solutions: experimental and quantum investigations

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