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Molecular dynamics, DFT and electrochemical to study the interfacial adsorption behavior of new imidazo[4,5-b] pyridine derivative as corrosion inhibitor in acid medium

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Abstract

The present paper discusses the adsorption and inhibitory effect of a new pyridine derivative, namely, 6-bromo-2-(4-methoxyphenyl)-3-nonyl-3H-imidazo[4,5-b] pyridine (PIP) on mild steel corrosion in molar hydrochloric acid medium. The experimental study was carried out using a series of techniques such as weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The effectiveness of this compound reaches a maximum value of 92% at 10–4 M. The obtained results showed that the adsorption process on the metal surface follows the Flory–Huggins adsorption model. Scanning electron microscopy (SEM) confirmed the existence of an adsorption film on the MS. The relationship between the corrosion inhibition efficiency and the molecular electronic properties of the studied compound were performed using Quantum chemistry method at the level of DFT/B3LYP at 6-31G (d,p) basis set. Quantum chemical calculations indicated that the investigated molecule has a tendency to be protonated in the acid medium. Molecular dynamics (MD) simulations were performed to evaluate the reactivity (interactions) of the system Fe (110) surface/PIP in HCl. A very good agreement was recorded with the experimental data.

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Authors and Affiliations

  1. Engineering Laboratory of Organometallic, Molecular Materials, and Environment, Faculty of Sciences, University Sidi Mohamed Ben Abdellah, Fez, Morocco

    A. Saady, E. Ech-chihbi, F. El-Hajjaji, M. Taleb, A. El Biache & Z. Rais

  2. Laboratory of Materials, Nanotechnology and Environment, Department of Chemistry, Faculty of Sciences, Mohammed V University, Rabat, Morocco

    F. Benhiba & A. Zarrouk

  3. Laboratory of Separation Procedure, Faculty of Sciences, Ibn Tofail University, PO Box 133, 14000, Kenitra, Morocco

    F. Benhiba

  4. Laboratory of Applied Organic Chemistry, Faculty of Sciences and Technology of Fez, Sidi Mohamed Ben Abdellah University, Fez, Morocco

    Y. Kandri Rodi

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  1. A. Saady
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Saady, A., Ech-chihbi, E., El-Hajjaji, F. et al. Molecular dynamics, DFT and electrochemical to study the interfacial adsorption behavior of new imidazo[4,5-b] pyridine derivative as corrosion inhibitor in acid medium. J Appl Electrochem 51, 245–265 (2021). https://doi.org/10.1007/s10800-020-01498-x

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