Exploring the Efficacy of Benzimidazolone Derivative as Corrosion Inhibitors for Copper in a 3.5 wt.% NaCl Solution: A Comprehensive Experimental and Theoretical Investigation

This study focuses on the synthesis, theoretical analysis, and application of the corrosion inhibitor known as benzimidazolone, specifically 1-(cyclohex-1-enyl)-1,3-dihydro-2H-benzimiazol-2-one (CHBI). The structure of CHBI was determined by X-ray diffraction (XRD). The inhibitory properties of CHBI were investigated in a 3.5 wt.% NaCl solution on pure copper using various electrochemical techniques such as potentiodynamic polarization curves (PDPs) and electrochemical impedance spectroscopy (EIS), as well as scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDX), UV-visible spectroscopy, and theoretical calculations. The obtained results indicate that CHBI is an excellent inhibitor, exhibiting remarkable effectiveness with an inhibition rate of 86.49% at 10(−3) M. To further confirm the extent of adsorption of the inhibitory molecule on the copper surface, density functional theory (DFT) and Monte Carlo (MC) simulation studies were conducted. The results of this study demonstrate the synthesis and characterization of CHBI as a corrosion inhibitor. The experimental and theoretical analyses provide valuable insights into the inhibitory performance of CHBI, indicating its strong adsorption on the copper surface.