Theoretical prediction and electrochemical evaluation of vinylimidazole and allylimidazole as corrosion inhibitors for mild steel in 1M HCl

Corrosion inhibition potentials of two imidazole derivatives namely, vinylimidazole (VI) andallylimidazole (AI) for carbon steel in 1M HCl at 25 C were predicted theoretically using quantumchemical calculations and molecular dynamics (MD) simulations. DFT calculations indicated that VI ismore reactive towards steel surface than AI. Equilibruim adsorption behaviour of VI and AI molecules onFe2O3 (010) surface was investigated using molecular dynamics (MD) simulations. The equilibriumadsorption energy followed the order: VI > AI. Theoretical conclusions were subsequently validatedexperimentally using potentiodynamic polarization, linear polarization resistance, electrochemicalimpedance spectroscopy, and surface analytical techniques (SEM and AFM).