Investigating the Inhibitory Properties of Cupressus sempervirens Extract against Copper Corrosion in 0.5 M H(2)SO(4): Combining Quantum (Density Functional Theory Calculation–Monte Carlo Simulation) and Electrochemical-Surface Studies

[Image: see text] 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.