ISSN 2305-6894

Contribution to the corrosion inhibition of aluminum in 1 M HCl by Pimpinella Anisum extract. Experimental and theoretical studies (DFT, MC, and MD)

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1 Laboratory of Spectroscopy, Molecular Modelling Materials, Nanomaterials Water and Environment – CERNE2D, Faculty of Sciences, Mohammed V University in Rabat, B.P. 1014 RP Rabat, Morocco
2 Environment, Materials and Sustainable Development Team – CERNE2D, High School of Technology of Salé, Mohammed V University in Rabat, BP 227 Sale, Morocco
3 Laboratory of Physical Chemistry, Faculty of Education, Art and Sciences, Amran University, Yemen
4 Department of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000 Prishtina, Kosovo
5 Materials Science – Nanochemistry Research Group, NanoAlb-Unit of Albanian Nanoscience and Nanotechnology, 1000 Tirana, Albania
6 Laboratory of Spectroscopy, Molecular Modelling Materials, Nanomaterials Water and Environment – CERNE2D, ENSAM, Mohammed V University in Rabat, B.P. 1014 RP Rabat, Morocco

Abstract: Corrosion inhibition of aluminum in 1 M hydrochloric acid solution by aqueous extract of Pimpinella anisum was studied using linear polarization, electrochemical impedance spectroscopy (EIS) and Density Functional Theory (DFT). Pimpinella Anisum plant was used. The results show an excellent performance of the aqueous extract as a corrosion inhibitor for aluminum. The inhibition efficiency was found to increase with increasing concentration of Pimpinella Anisum aqueous extract. The electrochemical measurements showed that the Pimpinella Anisum extract acts as a mixed-type inhibitor. The inhibition is due to adsorption of the extract molecules on the aluminum surface according to the Langmuir adsorption isotherm. DFT calculations and MD simulations were used to explain the adsorption mode on the metal surface and to determine the adsorption centers of this inhibitor. DFT, MC, and MD calculations show a strong adsorption interaction between the extract molecules and the metal surface. Scanning electron microscopy (SEM) coupled with energy dispersive spectroscopy (EDS) study confirmed that the corrosion inhibition of aluminum occurs through adsorption of the extract’s molecules on the metal surface. The theoretical calculations are in good agreement with the experimental results.

Keywords: corrosion inhibition, polarization, adsorption, theoretical study, DFT-MD

Int. J. Corros. Scale Inhib., , 11, no. 1, 402-424
doi: 10.17675/2305-6894-2022-11-1-24

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