Understanding corrosion inhibition of mild steel in acid medium by new benzonitriles: Insights from experimental and computational studies

A. Chaouiki, H. Lgaz, Ill Min Chung, I. H. Ali, S. L. Gaonkar, K. S. Bhat, R. Salghi, H. Oudda, M. I. Khan

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Two benzonitrile derivatives, namely 4-(isopentylamino)-3-nitrobenzonitrile (PANB) and 3-amino-4-(isopentylamino)benzonitrile(APAB) have been synthesized and evaluated as corrosion inhibitors for mild steel (MS) in 1 M HCl solution at 303 K by gravimetric, potentiodynamic polarization (PDP) curves, and electrochemical impedance spectroscopy (EIS) methods, as well as Density Functional Theory (DFT) and molecular dynamics (MD) simulations. The results suggest that tested compounds are excellent corrosion inhibitors for mild steel with PANB showing superior performance. Polarization measurements revealed that PANB and APAB behaved as mixed type inhibitors. The polarization resistance, according to EIS studies, found to be dependent on the inhibitor's concentration. The adsorption of PANB and APAB on mild steel surface obeyed Langmuir's adsorption isotherm. On the one hand, DFT and MD simulations are being used to explain the effect of the molecular structure on the corrosion inhibition efficiency and on the other hand to simulate the adsorption of benzonitrile derivatives on mild steel surface. The protection of carbon steel in 1 M HCl was confirmed by using scanning electron microscope (SEM) and Atomic Force Microscopy (AFM). Electrochemical, DFT and MD simulations results are in good agreement.

Original languageEnglish
Pages (from-to)603-616
Number of pages14
JournalJournal of Molecular Liquids
Volume266
DOIs
Publication statusPublished - 15-09-2018

Fingerprint

3-nitrobenzonitrile
inhibitors
Carbon steel
corrosion
steels
Corrosion
acids
Acids
Density functional theory
Molecular dynamics
molecular dynamics
density functional theory
adsorption
Corrosion inhibitors
Electrochemical impedance spectroscopy
polarization
impedance
Computer simulation
simulation
Polarization

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Chaouiki, A. ; Lgaz, H. ; Chung, Ill Min ; Ali, I. H. ; Gaonkar, S. L. ; Bhat, K. S. ; Salghi, R. ; Oudda, H. ; Khan, M. I. / Understanding corrosion inhibition of mild steel in acid medium by new benzonitriles : Insights from experimental and computational studies. In: Journal of Molecular Liquids. 2018 ; Vol. 266. pp. 603-616.
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Understanding corrosion inhibition of mild steel in acid medium by new benzonitriles : Insights from experimental and computational studies. / Chaouiki, A.; Lgaz, H.; Chung, Ill Min; Ali, I. H.; Gaonkar, S. L.; Bhat, K. S.; Salghi, R.; Oudda, H.; Khan, M. I.

In: Journal of Molecular Liquids, Vol. 266, 15.09.2018, p. 603-616.

Research output: Contribution to journalArticle

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T2 - Insights from experimental and computational studies

AU - Chaouiki, A.

AU - Lgaz, H.

AU - Chung, Ill Min

AU - Ali, I. H.

AU - Gaonkar, S. L.

AU - Bhat, K. S.

AU - Salghi, R.

AU - Oudda, H.

AU - Khan, M. I.

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