Investigating the Inhibitory Properties of Cupressus sempervirens Extract against Copper Corrosion in 0.5 M H2SO4: Combining Quantum (Density Functional Theory Calculation-Monte Carlo Simulation) and Electrochemical-Surface Studies

Khadija Dahmani; Mouhsine Galai; Adil Ech-Chebab; Nabil Al-Zaqri; Moussa Ouakki; Amr Elgendy; Rabab Ez-Zriouli; Seong-Cheol Kim; Mohamed Ebn Touhami; Mohammed Cherkaoui

doi:10.1021/acsomega.3c00589

Investigating the Inhibitory Properties of Cupressus sempervirens Extract against Copper Corrosion in 0.5 M H₂SO₄: Combining Quantum (Density Functional Theory Calculation-Monte Carlo Simulation) and Electrochemical-Surface Studies

ACS Omega. 2023 Jun 29;8(27):24218-24232. doi: 10.1021/acsomega.3c00589. eCollection 2023 Jul 11.

Authors

Affiliations

¹ Laboratory of Organic, Inorganic Chemistry, Electrochemistry and Environment, Faculty of Sciences, Ibn Tofaïl University, P.O. Box 133, 14000 Kenitra, Morocco.
² Advanced Materials and Process Engineering, Faculty of Sciences, Ibn Tofaïl University, P.O. Box 133, 14000 Kenitra, Morocco.
³ Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
⁴ National Higher School of Chemistry (NHSC), Ibn Tofaïl University, P.O. Box 133, 14000 Kenitra, Morocco.
⁵ Egyptian Petroleum Research Institute, Nasr City, 11727 Cairo, Egypt.
⁶ Laboratory of Agrophysiology, Biotechnology, Environment and Quality, Faculty of sciences, Ibn Tofaïl University, 14000 Kenitra, Morocco.
⁷ School of Chemical Engineering, Yeungnam University, Gyeongsan 38541, Republic of Korea.

Abstract

The study investigates the potential of Cupressus sempervirens (EO) as a sustainable and eco-friendly inhibitor of copper corrosion in a 0.5 M sulfuric acid medium. The electrochemical impedance spectroscopy analysis shows that the effectiveness of corrosion inhibition rises with increasing inhibitor concentrations, reaching 94% with the application of 2 g/L of EO, and potentiodynamic polarization (PDP) studies reveal that EO functions as a mixed-type corrosion inhibitor. In addition, the Langmuir adsorption isotherm is an effective descriptor of its adsorption. Scanning electron microscopy/energy-dispersive X-ray spectroscopy, atomic force microscopy surface examination, and contact angle measurement indicate that EO may form a barrier layer on the metal surface. Density functional theory calculations, Monte Carlo simulation models, and the radial distribution function were also used to provide a more detailed understanding of the corrosion protection mechanism. Overall, the findings suggest that Cupressus sempervirens (EO) has the potential to serve as an effective and sustainable corrosion inhibitor for copper in a sulfuric acid medium, contributing to the development of green corrosion inhibitors for environmentally friendly industrial processes.