Blue Tansy essential oil as eco-friendly corrosion inhibitor of mild steel in 1 M HCl solution: Electrochemical study, DFTB computation and Monte Carlo simulation

• W. Zriouel¹, A. Bentis², S. Majid³, B. Hammouti⁴ and S. Gmouh¹

¹ Laboratory of Engineering and Materials (LIMAT), Faculty of Sciences Ben M’sick, Hassan II University of Casablanca, 7955, Casablanca, Morocco
² Multi-laboratory LC2A, N° 182 Industrial zone, Mohammedia, Morocco
³ Laboratory of Materials Engineering for the Environment and Valorization (GeMEV), Faculty of Sciences Ain Chock, Hassan II University of Casablanca, 5366, Casablanca, Morocco
⁴ Euro-Mediterranean University of Fes, BP 51, Fes 30070, Morocco

Abstract: The objective of this study is to investigate and predict the effectiveness of the Blue Tansy essential oil (BTES) as a corrosion inhibitor. The chemical composition of BTES was determined using gas chromatography (GC) coupled with a flame ionization detector (FID). To evaluate the corrosion resistance of mild steel in a 1 M hydrochloric acid solution, weight loss measurements, potentiodynamic polarization, and dynamic electrochemical impedance spectroscopy (EIS) were conducted. The inhibition efficiency of BTES showed an increasing trend with higher inhibitor concentrations, and its inhibitory behavior exhibited damped oscillations. The results obtained from the various electrochemical measurements were consistent, with the maximum inhibition efficiency of 60% observed at a BTES concentration of 2 g/l. Through the analysis of the polarization curves, it can be inferred that the BTES acts as a mixed-type inhibitor. To enhance the experimental findings, computational investigations were conducted to gain insights into the molecular-level interactions between the BTES molecules and the metal surface. These calculations utilized the Density Functional Tight Binding (DFTB+) theory. In order to predict the effectiveness of the BTES as a corrosion inhibitor, Monte Carlo simulations were employed. This simulation approach considered all the constituent molecules of the BTES in both gas and aqueous phases, allowing for a comprehensive understanding of its anti-corrosion mechanism.

Keywords: corrosion inhibition, Blue Tansy essential oil, Electrochemical Impedance Spectroscopy (EIS), Monte Carlo simulation, Density Functional Tight Binding (DFTB) theory

Int. J. Corros. Scale Inhib., 2023, 12, no. 3, 1136-1161
doi: 10.17675/2305-6894-2023-12-3-19

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