Experimental and theoretical approach studies for melatonin drug as safely corrosion inhibitors for carbon steel using DFT

Al‐Fahemi, Jabir H.; Abdallah, M.; Gad, E. A. M.; Jahdaly, Badriah A. Al

doi:10.1016/j.molliq.2016.07.085

Cited by 102 publications

(36 citation statements)

References 38 publications

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“…However, if S 1 values approach unity, it means that there is no interaction between potassium iodide and the AEO7 molecule. If S 1 values are less than unity, an antagonistic behavior is expected which is a characteristics of a competitive adsorption process 69,71,72 . The synergism is originated from the double role that iodide ions play.…”

Section: Resultsmentioning

confidence: 99%

AEO7 Surfactant as an Eco-Friendly Corrosion Inhibitor for Carbon Steel in HCl solution

Sliem

Afifi

Radwan

et al. 2019

Sci Rep

107

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The impact of AEO7 surfactant on the corrosion inhibition of carbon steel (C-steel) in 0.5 M HCl solution at temperatures between 20 °C and 50 °C was elucidated using weight loss and different electrochemical techniques. The kinetics and thermodynamic parameters of the corrosion and inhibition processes were reported. The corrosion inhibition efficiency (IE%) improved as the concentration of AEO7 increased. In addition, a synergistic effect was observed when a concentration of 1 × 10−3 mol L−1 or higher of potassium iodide (KI) was added to 40 µmol L−1 of the AEO7 inhibitor where the corrosion IE% increased from 87.4% to 99.2%. Also, it was found that the adsorption of AEO7 surfactant on C-steel surface followed the Freundlich isotherm. Furthermore, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization measurements indicated that AEO7 was physically adsorbed on the steel surface. The surface topography was examined using an optical profilometer, an atomic force microscope (AFM), and a scanning electron-microscope (SEM) coupled with an energy dispersion X-ray (EDX) unit. Quantum chemical calculations based on the density functional theory were performed to understand the relationship between the corrosion IE% and the molecular structure of the AEO7 molecule.

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Section: Resultsmentioning

confidence: 99%

AEO7 Surfactant as an Eco-Friendly Corrosion Inhibitor for Carbon Steel in HCl solution

Sliem

Afifi

Radwan

et al. 2019

Sci Rep

107

View full text Add to dashboard Cite

show abstract

“…Quantum chemical parameters calculated using equations represented in previous studies [ 18–21 ] : I, A, χ and η can be determined based on E HOMO and the E LUMO . As well as, Fukui indices ( f + and f − ), which represent local nucleophilic and electrophilic attacks from DMol3 calculation.…”

Section: Resultsmentioning

confidence: 99%

Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe⁺⁺ Ions from wastewater in oil field

Azzam

Gad

Al‐Fahemi

2020

Journal of Heterocyclic Chem

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In this study, we synthesized triazole derivatives as chelating agents (3-(p-methylphenyl)-5-(phenylsulfonyl)-4H-1,2,4-triazoline (MT), 3-phenyl-5-(phenylsulfonyl)-4H-1,2,4-triazoline (PT), and 3-(p-fluorophenyl)-5-(phenylsulfonyl)-4H-1,2,4-triazoline (FT) to remove Fe ++ ions from wastewater in oil field. The effect of synthesized compounds on the removal of iron (II) from iron-contaminated samples (Lab. design) and an industrial wastewater sample studied using DR5000 UV-vis spectrophotometer technique. Removal of iron was studied at different concentrations of FeSO 4 solution and field sample concentration. In addition, removal of iron (II) was investigated at different times. The performance of the derivative groups (methyl and fluoro) on chelating of Fe ++ ions was studied. The prepared compounds show high efficiency in removing the iron ions from the water samples used. The removal efficiency of the title molecules (MT), (PT), and (FT) was investigated using DMol3 (Materials Studio v7.0) based on quantum descriptors such as E HOMO and E LUMO . Mulliken atomic charges distribution and Fukui indices were estimated to verify the local reactive sites of the molecules. The quantum chemical parameters were found to suitable to interpret the performance of the investigated molecules as a chelating agent for Fe ++ .

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“…The values of χFe and ηFe were set to 0.2572 and 0 hartree respectively, for bulk Fe atom based on the Pearson's electronegativity scale. The above-mentioned parameters were computed based on the subsequent expressions [34]:…”

Section: Methodsmentioning

confidence: 99%

Application of Quantum Chemical, Noise and the Electrochemical Frequency Modulation to Investigate the Adsorption and Corrosion Inhibition Behavior of 2-Amino-6-Hydroxybenzothiazole for Steel Api X80 in Acidic Solution

Danaee

Nikparsa

2020

J. Chil. Chem. Soc.

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Different theoretical, electrochemical and surface techniques were applied to study the corrosion inhibition effects of 2-Amino-6-hydroxybenzothiazole in 5% HCl solution. The density functional theory was carried out and quantum chemical factors like the energy gap, energy of highest occupied molecular orbital, the energy of lowest unoccupied molecular orbital, the fraction of electron transferred, and Mulliken charges have been calculated. In addition, according to quantum calculation, S atom in 2-Amino-6-hydroxybenzothiazole indicated more tendency for electrophilic attack in adsorption. The main reason for high inhibition efficiencies in very low concentrations is the planar and simplicity of inhibitor structure which leads to increasing the efficiency of adsorption by functional group especially sulfur. Electrochemical frequency modulation and potentiodynamic polarization indicated that this material has excellent inhibiting features in very low concentrations. The influence of DC trend on the explanation of electrochemical noise data was evaluated by polynomial fitting and the optimum polynomial order m=4 was obtained. Noise resistance and the inhibition efficiency was calculated and compared in different methods. The theory of shot noise in frequency domain was used to obtain the electrochemical event charge. The corroded surface of steel in the absence and existence of thiazole compound was studied by Atomic force microscopy.

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Experimental and theoretical approach studies for melatonin drug as safely corrosion inhibitors for carbon steel using DFT

Cited by 102 publications

References 38 publications

AEO7 Surfactant as an Eco-Friendly Corrosion Inhibitor for Carbon Steel in HCl solution

AEO7 Surfactant as an Eco-Friendly Corrosion Inhibitor for Carbon Steel in HCl solution

Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe⁺⁺ Ions from wastewater in oil field

Application of Quantum Chemical, Noise and the Electrochemical Frequency Modulation to Investigate the Adsorption and Corrosion Inhibition Behavior of 2-Amino-6-Hydroxybenzothiazole for Steel Api X80 in Acidic Solution

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Experimental and theoretical approach studies for melatonin drug as safely corrosion inhibitors for carbon steel using DFT

Cited by 102 publications

References 38 publications

AEO7 Surfactant as an Eco-Friendly Corrosion Inhibitor for Carbon Steel in HCl solution

AEO7 Surfactant as an Eco-Friendly Corrosion Inhibitor for Carbon Steel in HCl solution

Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe++ Ions from wastewater in oil field

Application of Quantum Chemical, Noise and the Electrochemical Frequency Modulation to Investigate the Adsorption and Corrosion Inhibition Behavior of 2-Amino-6-Hydroxybenzothiazole for Steel Api X80 in Acidic Solution

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Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe⁺⁺ Ions from wastewater in oil field