Electrochemical, Dft And Md Simulation Investigations Of The Corrosion Inhibition Properties Of Heterocyclic Sulfide Derivatives For Mild Steel In Acidic Medium

The study of the corrosion inhibition of mild steel in acid medium 1 M HCl by the Schiff base compounds named {4,4′-Bis(pyrrole-2-carboxaldehyde) diphenyl diimino sulfide (L1) and 4,4′-Bis(thiophene-2-carboxaldehyde) diphenyl diimino sulfide (L2)} was carried out using various techniques: weight loss measurements, polarization curves, electrochemical impedance spectroscopy (EIS), atomic force microscopy (AFM), Scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDS). The influence of the concentration, immersion time and temperature was examined and the mode of adsorption of these inhibitors on the surface of the metal was highlighted by assigning the appropriate isotherm. The experimental results indicate that these compounds are effective corrosion inhibitors and the inhibitory competence rises with increasing inhibitor concentration. The adsorption of these compounds on the mild steel surface obeys the isotherm of Langmuir. The correlation between the molecular structures and the inhibitory properties of the compounds studied was performed using the Density Functional Theory (DFT) method. Furthermore, molecular dynamics (MD) simulation has been taken into account. The results indicate that the adsorption energy of L1 was less than L2, which is in accordance with the experimentally determined inhibition effect.