Functionalization Strategies for Electropolishing Process of Carbon Steel Using Novel Quinazoline-4-one Derivatives: Synthesis, Spectroscopic Characterization, and DFT Studies

[Image: see text] A novel class of organic electropolishing (EP) inhibitors, entitled quinazoline-4-one derivatives (benzylidene oxoquinazolineyl acetohydrazide (BOA)), has laid a solid foundation for the creation of a new efficient inhibitor platform for the dissolution of carbon steel (C-steel) in 8 M H(3)PO(4). Fourier-transform infrared (FTIR), (1)H NMR, and elemental analyses have all been employed to identify BOA’s functional groups, components, and active centers. The inhibition strength of BOA derivatives (m-NBOA, p-HBOA, and p-BBOA) on C-steel was assured by galvanostatic polarization measurements. Within the range of concentrations (0.33–3.43 × 10(–3) mol/L) and temperatures (298–313 K) evaluated, the tested derivatives exhibit extraordinarily high gloss and low roughness, and improved the corrosion resistance of the electropolished surface with the lowest negative environmental impact. The dissolution rate (I(L)) decreases with increasing BOA concentration, supporting a mass transport-controlled technique and demonstrating that BOA is appropriate for anodic inhibitors. Activation energy indicates physical adsorption. Thermodynamic parameters were calculated for further investigation of the heat involved and the mechanism of the EP process. Adsorption isotherm and adsorption thermodynamics parameters were discussed using three models: Langmuir, Flory–Huggins, and kinetic adsorption isotherms, to study the inhibition of EP of the steel surface. The free energy of adsorption was calculated to assert the physisorption process. A scanning electron microscope (SEM) was utilized to inspect the morphology of the metal surface before and after the inclusion of BOA under different conditions. In contrast, the surface roughness was identified using an atomic force microscope (AFM) and reflectance. Eventually, practical results have been proved through computational calculations using the LYP correlation functional by the density functional theory (DFT) method.