Quantum Chemical Studies, Characterization and Understanding the Inhibition Effect of Pulicaria Jaubertii Oil, Growing in Yemen, as a New Eco-Friendly Inhibitor for C38 Steel Corrosion in 1 M HCl Medium

Authors

A. Al Maofari, Laboratory of Analytical, Physical Chemistry, Faculty of Applied Sciences, Sa’adah University, Yemen AND Laboratory of Spectroscopy, Molecular Modelling, Materials, Nanomaterials, Water, and Environment, Faculty of Sciences, Mohammed V University in Rabat, MoroccoFollow
Y. Otifah, Laboratory of Analytical Chemistry, Faculty of Applied Sciences, Hajjah University, Yemen AND Laboratory of Spectroscopy, Molecular Modelling, Materials, Nanomaterials, Water, and Environment, Faculty of Sciences, Mohammed V University in Rabat, MoroccoFollow
M. Benmessaoud, Energy, Materials and Sustainable Development Team – AND CERNE2D, High School of Technology, Mohammed V University in Rabat, MoroccoFollow
S. El Hajjaji, Laboratory of Spectroscopy, Molecular Modelling, Materials, Nanomaterials, Water, and Environment, Faculty of Sciences, Mohammed V University in Rabat, MoroccoFollow

Abstract

The inhibitive action of Pulicaria Jaubertii essential oil (PJEO), as green inhibitor, has been investigated on the carbon (C38) steel corrosion in 1 M HCl by using inductively coupled plasmas spectrometry (ICP), electrochemical impedance spectroscopy (EIS), potentiodynamic polarization and gravimetric measurements. The increasing of oil concentrations increases the carbon steel corrosion resistance (The inhibition efficiency), which rose to 94% in the optimal concentration (2.5 g/l). The specimen surfaces were analysed by using Infra-Red spectroscopy (IR) and scanning electronic microscope (SEM). The obtained results showed the presence of oil molecules adsorbed onto the specimen surface. Langmuir adsorption model was followed by PJ essential oil compounds which adsorbed onto the carbon steel surface to form a protective layer. PJEO was analysed by using gas chromatography coupled with mass spectra before it was used as green inhibitor. Several DFT parameters such as LUMO and HOMO energy, gap energy (ΔE), electronegativity (χ), softness (σ) and global hardness (η) were derived for all major molecules found in PJ oil. The theoretical results showed that there is a good agreement with the experimental data.

Keywords

Adsorption, C38 Steel, Corrosion Inhibition, DFT Calculation, Eco-Friendly Inhibitor, Extraction, Essentials Oil, Pulicaria Jaubertii

Subject Area

Chemistry

Article Type

Article

First Page

2900

Last Page

2913

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite this Article

Maofari, A. Al; Otifah, Y.; Benmessaoud, M.; and Hajjaji, S. El (2025) "Quantum Chemical Studies, Characterization and Understanding the Inhibition Effect of Pulicaria Jaubertii Oil, Growing in Yemen, as a New Eco-Friendly Inhibitor for C38 Steel Corrosion in 1 M HCl Medium," Baghdad Science Journal: Vol. 22: Iss. 9, Article 7.
DOI: https://doi.org/10.21123/2411-7986.5048