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 language | English |
|---|---|
| Pages (from-to) | 603-616 |
| Number of pages | 14 |
| Journal | Journal of Molecular Liquids |
| Volume | 266 |
| DOIs | |
| Publication status | Published - 15-09-2018 |
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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
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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 journal › Article
TY - JOUR
T1 - Understanding corrosion inhibition of mild steel in acid medium by new benzonitriles
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.
PY - 2018/9/15
Y1 - 2018/9/15
N2 - 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.
AB - 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.
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U2 - 10.1016/j.molliq.2018.06.103
DO - 10.1016/j.molliq.2018.06.103
M3 - Article
AN - SCOPUS:85049481193
VL - 266
SP - 603
EP - 616
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
SN - 0167-7322
ER -