Density functional theory studies on the corrosion inhibition of benzoin, benzil, benzoin-(4-phenylthiosemicarbazone) and benzil-(4-phenylthiosemicarbazone) of mild steel in hydrochloric acid

Kayadibi, F.; Sağdınç, Seda; Kara, Yesim S.

doi:10.1134/s2070205115010050

Cited by 11 publications

(6 citation statements)

References 42 publications

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“…In corrosion science, the metal surface serves as a Lewis acid, while the studied inhibitor serves as a Lewis base. Base inhibitors are preferentially more feasible in the acidic corrosion of bulk metals (soft acid) . From Table , both η and S values of the inhibitors are again in very close proximity.…”

Section: Resultssupporting

confidence: 71%

Experimental and Computational Anticorrosion Behaviors of Pyrazole s-Triazine/anilino-morpholino Derivatives for Steel in Acidic Solutions

Hammud,

Aljamhi,

Shawish

et al. 2024

ACS Omega

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The corrosion inhibition of C-steel by two s-triazine/morpholinoanilino-pyrazole derivatives, namely, 4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-morpholino-N-phenyl-1,3,5-triazin-2-amine (1) and N-(4-bromophenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-morpholino-1,3,5-triazin-2-amine (2) was investigated by impedimetric and potentiometric studies. It was found that (1) and ( 2) acted as cathodic-type corrosion inhibitors that retard the hydrogen evolution reaction. The percent corrosion inhibition, 98.5% for compound (2) (with bromo substituent) at 80 ppm, was slightly higher than 97.8% for (1) at 100 ppm. Thus, the replacement of a −H with −Br substituent increased the corrosion inhibition properties. Compound (2) exhibited Temkin isotherm adsorption, whereas compound (1) exhibited Langmuir adsorption. Scanning electron microscopy (SEM) analysis of the steel surface indicated that the inhibitors caused protection of the surface. The weight loss experiment also proved the decrease in the corrosion rate when inhibitors were added. The difference in inhibitory efficiency between compounds (1) and (2) was investigated by density functional theory (DFT) to study neutral and protonated species in gaseous and aqueous phases. The theoretical analysis demonstrated that compound (2) exhibited higher inhibitory activity on a metal surface compared to compound (1), aligning with the experimental results. The energy associated with the metal/adsorbate arrangement, represented by dE ads /dN i , was higher for (2) (−380.91 kcal mol −1 ) compared to (1) (−371.64 kcal mol −1 ). This indicated better adsorption of (2) over (1).

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Section: Resultssupporting

confidence: 71%

Experimental and Computational Anticorrosion Behaviors of Pyrazole s-Triazine/anilino-morpholino Derivatives for Steel in Acidic Solutions

Hammud,

Aljamhi,

Shawish

et al. 2024

ACS Omega

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“…Benzoin (BN), benzil (BL), benzoin-(4phenylthiosemicarbazone) (BN4PTSC) and benzil-(4-phenylthiosemicarbazone) (BL4PTSC) are corrosion inhibitors used for mild steel in acidic medium. F. Kayadib and his group performed density functional theory (DFT) calculations to investigate the mechanism and the efficiency of these corrosion inhibitors [21]. In the present work, DFT combined with global quantum parameters have been used to explain the mechanism of corrosion inhibition.…”

Section: Introductionmentioning

confidence: 99%

The effect of some green inhibitors on the corrosion rate of Cu, Fe and Al metals

2019

Int. J. Corros. Scale Inhib.

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Inhibition of metal corrosion is a very important and challenging issue environmentally. The use of corrosion inhibitors is an effective method to reduce the corrosion rate of several metals. In this regard, researchers have used a wide range of corrosion inhibitors for several decades to minimize the damages arising in corrosive environments. Density functional theory (DFT) calculations with B3LYP/6-31G * (d,p) level have been performed on APDTC, CMI, HPMA, PASP and PESA as a green source of environmentally friendly corrosion inhibitors for Cu, Fe and Al metals. Global quantum parameters of inhibitors and thermodynamic Gibbs function (∆G ads) of adsorption of metals have been calculated and used to investigate the efficiency of each corrosion inhibitor. Our results showed that APDTC exhibits the highest anti-corrosion efficiency among all compounds with Cu, Fe and Al metals showing remarkable inhibition efficiency with Cu comparing with Fe and Al. APDTC exhibit the highest electrophilicity index (ω) values compared to other inhibitors and it effect on the metals in the order: Cu > Fe > Al. The distinguished corrosion inhibition of APDTC is explained by its unique high electrophilicity power and Gibbs free energy of adsorption value on metal surface (∆G ads). The HOMO and LUMO gap (∆E gap) of the inhibitors increases in polymers in the order: HPMA > CMI > PESA > PASP > APDTC. These results show excellent agreement with recent published work.

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“…Steel has found wide application in a broad spectrum of industries and machinery [1,2]. In most industrial processes, acidic solution are com monly used for the pickling, industrial acid cleaning, acid descaling, oil well acidifying, etc.…”

Section: Introductionmentioning

confidence: 99%

“…These compounds in gen eral are adsorbed on the metal surface, blocking the active corrosion sites. Three types of adsorption may take place by organic molecules at metal/solution 1 The article is published in the original. interface: (a) electrostatic attraction between the charged molecules and the charged metal, (b) interac tion of unshared electron pairs or π electron in the molecule with the metal, and (c) combination of (a) and (b) [7,8].…”

Section: Introductionmentioning

confidence: 99%

Electrochemical investigations on the inhibition behavior and adsorption isotherm of synthesized di-(Resacetophenone)-1,2-cyclohexandiimine Schiff base on the corrosion of steel in 1 M HCl

Karimi

Danaee

Ebrahimi

et al. 2015

Prot Met Phys Chem Surf

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The potential of di (Resacetophenone) 1,2 cyclohexandiimine as an environmentally friendly corrosion inhibitor for steel has been investigated in 1 M HCl using potentiodynamic polarization, electro chemical impedance spectroscopy and chronoamperometry measurements. All electrochemical measure ments suggest that this compound is an excellent corrosion inhibitor for mild steel and the inhibition effi ciency increases with the increase in inhibitor concentration. The effect of temperature on the corrosion behavior of mild steel with the addition of the Schiff base was studied in the temperature range from 25 to 65°C. Adsorption of this inhibitor follows the Langmuir adsorption isotherms. The value of Activation energy and the thermodynamic parameters such as ΔH ads , ΔS ads , ΔK ads and ΔG ads were calculated by the corrosion currents at different temperatures and using the adsorption isotherm. The morphology of mild steel surface in the absence and presence of inhibitor was examined by scanning electron microscopy (SEM) images.

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Density functional theory studies on the corrosion inhibition of benzoin, benzil, benzoin-(4-phenylthiosemicarbazone) and benzil-(4-phenylthiosemicarbazone) of mild steel in hydrochloric acid

Cited by 11 publications

References 42 publications

Experimental and Computational Anticorrosion Behaviors of Pyrazole s-Triazine/anilino-morpholino Derivatives for Steel in Acidic Solutions

Experimental and Computational Anticorrosion Behaviors of Pyrazole s-Triazine/anilino-morpholino Derivatives for Steel in Acidic Solutions

The effect of some green inhibitors on the corrosion rate of Cu, Fe and Al metals

Electrochemical investigations on the inhibition behavior and adsorption isotherm of synthesized di-(Resacetophenone)-1,2-cyclohexandiimine Schiff base on the corrosion of steel in 1 M HCl

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