Molecular simulation, quantum chemical calculations and electrochemical studies for inhibition of mild steel by triazoles

The inhibition performance of three triazole derivatives on mild steel in 1 M HCl were tested by weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The adsorption behavior of these molecules at the Fe surface was studied by the molecular dynamics simulation method and the quantum chemical calculations. Results showed that these compounds inhibit the corrosion of mild steel in 1 M HCl solution significantly. Molecular simulation studies were applied to optimize the adsorption structures of triazole derivatives. The iron/inhibitor/solvent interfaces were simulated and the charges on the inhibitor molecules as well as their structural parameters were calculated in presence of solvent effects. Aminotriazole was the best inhibitor among the three triazole derivatives (triazole, aminotriazole and benzotriazole). The adsorption of the inhibitors on the mild steel surface in the acid solution was found to obey Langmuir's adsorption isotherm.