Elucidating the mechanisms of novel thiazole-based corrosion inhibitors in carbon steel/HCl interface: An integrated approach combining experimental and computational studies

Abstract

Corrosion inhibitors serve as a paramount strategy in the domain of metal protection. This study investigates the efficacy of two thiazole derivatives, namely methyl (E)-5-(4-chlorophenyl)-2-((2-(1-hydroxynaphthalen-2-yl)vinyl)amino)thiazole-4-carboxylate (ThN), and methyl (E)-5-(4-chlorophenyl)-2-((2-hydroxystyryl)amino)thiazole-4-carboxylate (ThP) in mitigating corrosion of carbon steel in a 1 mol/L hydrochloric acid medium. Electrochemical Impedance Spectroscopy (EIS), Potentiodynamic Polarization (PDP), Scanning Electron Microscopy coupled with Energy-Dispersive X-ray Spectroscopy (SEM-EDX), and X-ray Diffraction analysis (XRD) were used to experimentally assess the corrosion inhibition performance of compounds under study. Experimental results revealed a concentration-dependent increase in the corrosion inhibition efficiencies of the thiazole derivatives, with ThP achieving 90 % and ThN attaining 93 %. The adsorption of both compounds adhered to the Langmuir adsorption model, indicating a physicochemical inhibition mechanism. PDP analyses revealed a mixed-type inhibitory behavior. Furthermore, SEM-EDX assessments validated the ability of the thiazole derivatives to enhance corrosion resistance. XRD studies revealed a marked decrease in corrosion-associated peaks upon the introduction of thiazole derivatives. The potential of zero charge (PZC) for the carbon steel was ascertained via EIS, clarifying the adsorption mechanism. Employing Conductor like Screening Model for Realistic Solvents (COSMO-RS), the solvation properties of the compounds were evaluated, while Quantum Chemical Calculations (QCCs) and Molecular Dynamics (MD) simulations contributed insights into reactivity descriptors and adsorption configurations on the Fe(110) surface. This study highlighted the impact of the aryl group on the adsorption and corrosion inhibition characteristics of investigated compounds, offering valuable guidance for future design and development.