Electrochemical and Computational Analyses of Thiocolchicoside as a New Corrosion Inhibitor for Biomedical Ti6Al4V Alloy in Saline Solution: DFT, NBO, and MD Approaches

The Ti6Al4V alloy is considered the most beneficial of the titanium alloys for use in biomedical applications. However, it corrodes when exposed to various biocompatible fluids. This investigation aims to evaluate the corrosion inhibition performance of the Ti6Al4V in a saline solution (SS) using thiocolchicoside (TCC) drug as an environmentally acceptable corrosion inhibitor. The corrosion assessments were conducted using potentiodynamic polarization curves (PPCs), open-circuit potential (OCP), and electrochemical impedance spectroscopy (EIS) methodologies, supplemented by scanning electron microscopy (SEM), energy-dispersive X-ray (EDS) analysis, atomic force microscopy (AFM), and contact angle (CA) measurements. The outcomes indicated that the inhibitory efficacy improved with higher TCC concentrations (achieving 92.40% at 200 mg/L of TCC) and diminished with an increase in solution temperature. TCC’s physical adsorption onto the surface of the Ti6A14V, which adheres to the Langmuir adsorption isotherm, explains its mitigating power. The TCC acts as a mixed-type inhibitor. The adsorption and inhibitory impact of TCC were examined at various temperatures using PPC and EIS. When TCC is present, the corrosion’s apparent activation energy is higher (35.79 kJ mol−1) than when it is absent (14.46 kJ mol−1). In addition, the correlation between the structural properties of thiocolchicoside (TCC) and its corrosion inhibition performance was systematically analyzed. Density Functional Theory (DFT) calculations were utilized to characterize the adsorption mechanism, supported by Natural Bond Orbital (NBO) analysis and Molecular Dynamics (MD) simulations. The combined computational and electrochemical findings confirm that TCC provides effective and enhanced corrosion protection for the Ti6Al4V alloy in a saline environment. These characteristics provide compelling evidence for the suitability of these pharmaceutical compounds as promising corrosion inhibitors.