Synthesis and Multiscale Evaluation of 3,3-Bis(4-benzyloxyphenyl)benzofuranone as a corrosion inhibitor for carbon steel in 1 M HCl: Experimental characterization and computational modeling using DFT, MD, and MC simulations

In this work, a new 3,3-Bis(4-benzyloxyphenyl)benzofuranone noted PHBZ was synthesize and characterized by FT-IR NMR (1 H and 13 C) and mass spectrometry. The novelty of this study lies in using organic synthesis to improve the inhibitory efficacy of the phenolphthalein core. The inhibition capacity of the synthesized product was assessed using two electrochemical methods: potentiodynamic curves (PDP) and impedance spectroscopy (EIS). The inhibition efficiency increases with increasing inhibitor concentrations and reach 89.08% at a concentration of 10 −4 M. This observation was confirmed using the impedance diagrams. The PDP curves shows that this compound behaves as a mixed-type inhibitor. Furthermore, the study of the influence of temperature indicated that the performance of PHBZ increases with increasing temperature, and its protective action follows the chemical adsorption process. This is confirmed by the value of the free energy of adsorption −41.08 Kj/mol determined from the study of the adsorption isotherm. Surface analysis using SEM-EDX confirmed the formation of a protective PHBZ layer on the surface of CS. The adsorption mechanism and orientation of inhibitory chemical elements on the CS surface is elucidated through various approaches DFT, MD and MC simulations. Overall, this study proposes PHBZ as a promising, high-performance organic corrosion inhibitor with strong potential for industrial corrosion protection applications, particularly in acidic environments.