Quantum chemical study of inhibition of the corrosion of mild steel in 1 M hydrochloric acid solution by newly synthesized benzamide derivatives

Belfilali, I.; Chetouani, A.; Hammouti, B.; Louhibi, Samira; Aouniti, A.; Al-Deyab, Salem S.

doi:10.1007/s11164-013-1022-6

Cited by 21 publications

(11 citation statements)

References 42 publications

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“…51,52 The values of DG 0 ads reported in Table 6 shows a negative nature which is an indication of spontaneity of the adsorption process and the stability of the adsorbed lm on the surface of mild steel. Studies indicates that values of DG 0 ads varying between À40 kJ mol À1 and above are symbolic of the sharing or transfer of an electron from the adsorbate molecules to the substrate surfaces resulting into a coordinate type of bond (chemisorption) while those around À20 kJ mol À1 and lower are symbolic of an electrostatic interaction between the charged adsorbate and charged surfaces of the substrate (physisorption).…”

Section: Thermodynamic Parameters: Adsorption Isothermsmentioning

confidence: 99%

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Experimental and theoretical studies on the corrosion inhibition of mild steel by some sulphonamides in aqueous HCl

2015

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Corrosion inhibition studies of mild steel in aqueous HCl by some sulphonamides namely sulphamethazine (SMT), sulphachloropyridazine (SCP), sulphabenzamide (SBZ) and sulphaquinoxaline (SQX) has been investigated using experimental techniques (such as weight loss, potentiodynamic polarization (PDP), Electrochemical Impedance Spectroscopy (EIS), Fourier transform infrared spectroscopy (FTIR) and Scanning Electron Microscopy (SEM)) and theoretical methods (using the Density Functional Theory (DFT)). All the compounds effectively inhibited the corrosion process by becoming adsorbed on the metal surface following the Langmuir adsorption isotherm model. The electrochemical results showed that these inhibitors are mixed-type. The theoretical studies were undertaken to provide mechanistic insight into the roles of the different substituents on the corrosion inhibition and adsorption behaviour of the studied compounds. The calculated quantum chemical parameters include the highest occupied molecular orbital (HOMO), the energy of the HOMO, dipole moment and partial atomic charges, etc.The calculated molecular properties were compared across the structures of the four compounds in order to identify trends related to their reactivity and their corrosion inhibition ability. The results also show that the ability of the sulphonamides to inhibit metal corrosion is strongly dependent on the electron donating ability of the substituent group and that the preferred site for interaction with the metal surface, in all the sulphonamides, is the SO 2 group. Fig. 1 Optimised structure, highest occupied molecular orbital (HOMO) and the site for electrophilic attack (as shown by the Fukui f À function) for the studied compounds.

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Section: Thermodynamic Parameters: Adsorption Isothermsmentioning

confidence: 99%

“…[13][14][15][16] Weight loss measurements were carried out as previously reported in our works. [13][14][15][16] Weight loss measurements were carried out as previously reported in our works.…”

Section: Weight Loss Measurementsmentioning

confidence: 99%

Experimental and theoretical studies on the corrosion inhibition of mild steel by some sulphonamides in aqueous HCl

2015

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“…The more negative the value of the electronic energy, the more reactive the molecule is expected. On the other hand, corrosion inhibition efficiency often shows positive correlation with the total molecule energy of the molecule [31]. Unlike global selectivity which approaches molecular reactivity based on the contribution of the entire molecule, local selectivity projects that the reactivity of a molecular specie lies in the reactive centre or atom in the molecule.…”

Section: Scanning Electron Microscopymentioning

confidence: 99%

Experimental and computational chemistry studies on the inhibition of aluminium and mild steel in 0.1 M HCl by 3-nitrobenzoic acid

Eddy

Ameh

Essien

2018

Journal of Taibah University for Science

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The effectiveness of 3-nitrobenzoic acid towards the inhibition of the corrosion of mild steel and aluminium in solution of HCl was investigated using theoretical and experimental methods (weight loss, thermometric, polarization, FTIR and SEM techniques). Inhibition efficiency of 3-nitrobenzoic acid, evaluated from weight loss technique ranged from 71% to 90% and from 71% to 82% for mild steel and aluminium, respectively. Results from linear polarization and potentiodynamic studies were comparable to weight loss results. Calculated kinetic (activation energy), thermodynamic (changes in entropy and enthalpy) and adsorption parameters indicated that the adsorption of the inhibitor on the surface of the respective metal is accompanied by molecular association and is endothermic, spontaneous and favoured the mechanism of physical adsorption. Best-fitted adsorption isotherms were Langmuir and Frumkin models, which gave evidences for the existence of interaction, characterized by attractive behaviour of the inhibitor on both mild steel and aluminium surfaces. Scanning electron micrographs of the metal before and after inhibition clearly revealed that the inhibitor prevented crevice and pitting corrosion by forming adsorbed protective layer on the respective metal surface. FTIR spectra of the inhibitor and the corrosion products indicated the formation of new bond, existence of interaction between the inhibitor molecules and the involvement of some functional groups in the adsorption and inhibition processes. Quantum chemical study revealed that the inhibitor is adsorbed on the metal surface through the nitro functional group in the ring. Calculated semi empirical parameters were comparable to those reported for excellent corrosion inhibitors.

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“…The cathodic Tafel slope (β c ) show slight changes with the addition of (EM1), which suggests that the inhibiting action occurred by simple blocking of the available cathodic sites on the metal surface, which lead to a decrease in the exposed area necessary for hydrogen evolution and lowered the dissolution rate with increasing inhibitor concentration. From Table 4, it is clear that increasing concentration of the inhibitor (EM1) resulted in a decrease in corrosion current densities (i corr ) and an increase in inhibition efficiency (IE %), reaching its maximum value, 96%, at 10 -3 M. The parallel cathodic Tafel plots obtained in Figure 5 indicate that the hydrogen evolution is activation controlled and the reduction mechanism is not affected by the presence of inhibitor [18][19][20][21].…”

Section: Polarization Measurementsmentioning

confidence: 88%

Inhibition effect of 1,1´-(pyridine-2,6-dihylbis(methylene))bis(5- methyl-1-H-pyrazole-3-carboxylic acid) on the corrosion of mild steel in 1 M HCl. Part A: Experimental study

2017

Int. J. Corros. Scale Inhib.

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The inhibitory effect of 1,1´-(pyridine-2,6-dihylbis(methylene))bis(5-methyl-1-H-pyrazole-3-carboxylic acid) (EM1) was estimated on the corrosion of mild steel in 1 M hydrochloric acid using weight loss, Electrochemical Impedance Spectroscopy (EIS) and Tafel polarization curves. Inhibition was found to increase with increasing concentration of inhibitor studied. The adsorption of inhibitor molecules on mild steel surface was found to be spontaneous and obeyed the Langmuir adsorption isotherm. Values of inhibition efficiency calculated from weight loss, Tafel polarization curves, and EIS are in good agreement. Polarization curves showed that EM1 behaves as mixed type inhibitor in 1 M HCl medium. The results obtained showed that EM1 could serve as an effective inhibitor of the corrosion of mild steel in hydrochloric acid solution.

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Quantum chemical study of inhibition of the corrosion of mild steel in 1 M hydrochloric acid solution by newly synthesized benzamide derivatives

Cited by 21 publications

References 42 publications

Experimental and theoretical studies on the corrosion inhibition of mild steel by some sulphonamides in aqueous HCl

Experimental and theoretical studies on the corrosion inhibition of mild steel by some sulphonamides in aqueous HCl

Experimental and computational chemistry studies on the inhibition of aluminium and mild steel in 0.1 M HCl by 3-nitrobenzoic acid

Inhibition effect of 1,1´-(pyridine-2,6-dihylbis(methylene))bis(5- methyl-1-H-pyrazole-3-carboxylic acid) on the corrosion of mild steel in 1 M HCl. Part A: Experimental study

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