Synthesis and characterization of bis-isoxazoline-thiosemicarbazone as a corrosion inhibitor for carbon steel: Experimental study, and molecular simulation

Abstract

In this study, a novel compound, bis-isoxazoline-thiosemicarbazone (BIT), was synthesized and tested for its ability to protect carbon steel from corrosion in a 1 M HCl solution. The compound's structure was confirmed using spectroscopic techniques such as 1H NMR, 13C NMR, and HRMS. Various methods, including mass loss analysis, potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), SEM, and EDX, were employed to assess BIT's effectiveness in inhibiting corrosion and its adsorption behavior on carbon steel in acidic conditions. The findings demonstrated the high effectiveness of BIT as a corrosion inhibitor, with a 95 % inhibition rate observed at a concentration of 0.77 mM and a temperature of 298°K. Analysis through PDP revealed that BIT operates as a mixed-type inhibitor, conforming to the Langmuir adsorption isotherm during its attachment to the carbon steel surface, indicating a mixed (chemical-physical) adsorption process.SEM-EDX analysis demonstrated even distribution of the inhibitor on the steel surface. Notably, BIT contains several functional groups (methoxy, carbonyl, isoxazolyl,..) and heteroatoms (N, O, and S) that play a crucial role, as supported by Density Functional Theory (DFT) studies. Experimental findings were validated by DFT and molecular dynamics (MD) simulation data.