Thermodynamic and density functional theory investigation of sulphathiazole as green corrosion inhibitor at mild steel/Hydrochloric acid interface

I. B. Obot, E. E. Ebenso, I. A. Akpan, Z. M. Gasem, Ayo S. Afolabi

Research output: Contribution to journalArticle

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Abstract

The corrosion inhibition efficiency of sulphathiazole (STZ) on mild steel in 0.5 M HCl at 303-333 K was studied using gravimetric and quantum chemical methods. Results show that STZ acts as inhibitor for steel corrosion even at very low concentration. The adsorption of STZ on steel surface obeyed the Temkin adsorption isotherm. The kinetic and thermodynamic parameters for mild steel corrosion and inhibition adsorption, respectively, were determined and discussed. The calculated activation and Gibbs free energy values confirm the chemical nature of the adsorption process. It is most probable that the inhibition property of STZ was due to charge sharing between the inhibitor molecules and the metal surface. Attempt were made to correlate the structural and electronic properties such as EHOMO, ELUMO, Energy gap, Mulliken charges, HOMO and LUMO orbitals using density functional theory (DFT) at the BLYP/6-31G(d) basis set with the inhibitive action of STZ.

Original languageEnglish
Pages (from-to)1978-1996
Number of pages19
JournalInternational Journal of Electrochemical Science
Volume7
Issue number3
Publication statusPublished - Mar 1 2012

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Hydrochloric Acid
Corrosion inhibitors
Hydrochloric acid
Carbon steel
Density functional theory
Steel corrosion
Thermodynamics
Adsorption
Steel
Gibbs free energy
Adsorption isotherms
Electronic properties
Structural properties
Energy gap
Metals
Chemical activation
Corrosion
Molecules
Kinetics

All Science Journal Classification (ASJC) codes

  • Electrochemistry

Cite this

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abstract = "The corrosion inhibition efficiency of sulphathiazole (STZ) on mild steel in 0.5 M HCl at 303-333 K was studied using gravimetric and quantum chemical methods. Results show that STZ acts as inhibitor for steel corrosion even at very low concentration. The adsorption of STZ on steel surface obeyed the Temkin adsorption isotherm. The kinetic and thermodynamic parameters for mild steel corrosion and inhibition adsorption, respectively, were determined and discussed. The calculated activation and Gibbs free energy values confirm the chemical nature of the adsorption process. It is most probable that the inhibition property of STZ was due to charge sharing between the inhibitor molecules and the metal surface. Attempt were made to correlate the structural and electronic properties such as EHOMO, ELUMO, Energy gap, Mulliken charges, HOMO and LUMO orbitals using density functional theory (DFT) at the BLYP/6-31G(d) basis set with the inhibitive action of STZ.",
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Thermodynamic and density functional theory investigation of sulphathiazole as green corrosion inhibitor at mild steel/Hydrochloric acid interface. / Obot, I. B.; Ebenso, E. E.; Akpan, I. A.; Gasem, Z. M.; Afolabi, Ayo S.

In: International Journal of Electrochemical Science, Vol. 7, No. 3, 01.03.2012, p. 1978-1996.

Research output: Contribution to journalArticle

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AU - Obot, I. B.

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AB - The corrosion inhibition efficiency of sulphathiazole (STZ) on mild steel in 0.5 M HCl at 303-333 K was studied using gravimetric and quantum chemical methods. Results show that STZ acts as inhibitor for steel corrosion even at very low concentration. The adsorption of STZ on steel surface obeyed the Temkin adsorption isotherm. The kinetic and thermodynamic parameters for mild steel corrosion and inhibition adsorption, respectively, were determined and discussed. The calculated activation and Gibbs free energy values confirm the chemical nature of the adsorption process. It is most probable that the inhibition property of STZ was due to charge sharing between the inhibitor molecules and the metal surface. Attempt were made to correlate the structural and electronic properties such as EHOMO, ELUMO, Energy gap, Mulliken charges, HOMO and LUMO orbitals using density functional theory (DFT) at the BLYP/6-31G(d) basis set with the inhibitive action of STZ.

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