Electrochemical and quantum chemical calculations on 4,4-dimethyloxazolidine-2-thione as inhibitor for mild steel corrosion in hydrochloric acid

Ahmed Y. Musa, Abdul Amir H. Kadhum, Abu Bakar Mohamad, Abdalhamid Ahmad B Rahoma, Hussein Mesmari

Research output: Contribution to journalArticle

164 Citations (Scopus)

Abstract

The inhibition ability of 4,4-dimethyloxazolidine-2-thione (DMT) for mild steel corrosion in a 1 M HCl solution at 30 °C was studied by means of potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) technique, and scanning electron microscopy (SEM). Quantum chemical calculation based on PM3 method was performed on DMT. The molecule structural parameters, such as the frontier molecular orbital energy HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), the charge distribution and the fraction of electrons (ΔN) transfer from inhibitor to mild steel were calculated and discussed. Results showed that DMT performed as good inhibiting effect for the corrosion of mild steel in a 1 M HCl solution and inhibition efficiency is higher than 82% at 4 × 10-3 M DMT. Results indicate that the inhibition efficiencies increased with the concentration of DMT and the area containing S atom is most possible site for bonding the mild steel surface by donating electrons to the metal. Adsorption of the inhibitor on the mild steel surface followed Langmuir adsorption isotherm and the value of the free energy of adsorption ΔG ads indicated that the adsorption of DMT molecule was a spontaneous process and was typical of chemisorptions.

Original languageEnglish
Pages (from-to)233-237
Number of pages5
JournalJournal of Molecular Structure
Volume969
Issue number1-3
DOIs
Publication statusPublished - 22 Apr 2010

Fingerprint

Thiones
Steel corrosion
Hydrochloric Acid
Corrosion inhibitors
Carbon steel
Molecular orbitals
Adsorption
Molecules
Electrons
Potentiodynamic polarization
Charge distribution
Chemisorption
Electrochemical impedance spectroscopy
Adsorption isotherms
Free energy
Metals
Corrosion
Atoms
Scanning electron microscopy

Keywords

  • Corrosion inhibition
  • LUMO-HOMO
  • Mulliken charges
  • Quantum chemical

ASJC Scopus subject areas

  • Spectroscopy
  • Analytical Chemistry
  • Inorganic Chemistry
  • Organic Chemistry

Cite this

Electrochemical and quantum chemical calculations on 4,4-dimethyloxazolidine-2-thione as inhibitor for mild steel corrosion in hydrochloric acid. / Musa, Ahmed Y.; Kadhum, Abdul Amir H.; Mohamad, Abu Bakar; Rahoma, Abdalhamid Ahmad B; Mesmari, Hussein.

In: Journal of Molecular Structure, Vol. 969, No. 1-3, 22.04.2010, p. 233-237.

Research output: Contribution to journalArticle

Musa, Ahmed Y. ; Kadhum, Abdul Amir H. ; Mohamad, Abu Bakar ; Rahoma, Abdalhamid Ahmad B ; Mesmari, Hussein. / Electrochemical and quantum chemical calculations on 4,4-dimethyloxazolidine-2-thione as inhibitor for mild steel corrosion in hydrochloric acid. In: Journal of Molecular Structure. 2010 ; Vol. 969, No. 1-3. pp. 233-237.
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