Electrochemical and molecular dynamics simulation studies on the corrosion inhibition of aluminum in molar hydrochloric acid using some imidazole derivatives |
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Authors: | K F Khaled and Mohammed A Amin |
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Affiliation: | (1) Electrochemistry Research Laboratory, Chemistry Department, Faculty of Education, Ain Shams University, Roxy, Cairo, 11711, Egypt;(2) Chemistry Department, Faculty of Science, Ain Shams University, Abbassia, Cairo, 11566, Egypt |
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Abstract: | The corrosion inhibition and adsorption characteristics of three selected imidazole derivatives namely, 2-amino-4,5-imidazoledicarbonitril
(AID), 5-amino-4-imidazolecarboxamide (AIC) and imidazole (IM) on aluminum in 1.0 M HCl was investigated at 25 °C. Measurements
were carried out under various experimental conditions using chemical (weight loss), and electrochemical (Tafel polarization
and impedance) methods. Molecular dynamics (MD) method and density functional theory were also applied here for theoretical
study. Results obtained showed that inhibition efficiency of these compounds increases with increase in their concentrations
due to the formation of a surface film on the aluminum surface. Adsorption energy as well as hydrogen bond length calculations
showed that AID was the best corrosion inhibitor among the tested imidazole derivatives. Polarization measurements reveal
that the selected imidazole derivatives function mainly as cathodic-type inhibitors. Physisorption, followed by chemisorption
was proposed as the mechanism for the inhibition process. Adsorption via H-bond formation was also considered here. Results
obtained from theoretical study were found to confirm experimental findings. |
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