Compostos derivados do imidazol como inibidores da corrosão do aço carbono em meio ácido

Abstract

This work evaluated the following organic compounds: Imidazole (I), 4- (1H-Imidazole-1-yl) benzaldehyde (IB), [4- (1H-Imidazole-1-yl) -phenyl] (Imidazole-1-yl) -phenol (IF), Phenylimidazole (FI) as corrosion inhibitors 1020 carbon steel in 10-1 mol L-1 HCl medium. This study was carried out using mass loss tests and electrochemical techniques for the monitoring of open circuit potential, linear potentiodynamic polarization (LPP) and electrochemical impedance spectroscopy (EIS). In addition, molecular modeling calculations using the quantum density function theory (DFT) and classical Monte Carlo (MC) method were performed with the purpose of evaluating molecular properties related to inhibition of corrosion. The investigation showed that all the organic compounds studied inhibited the corrosion of 1020 carbon steel in the studied environment and presented the following decreasing order of inhibition efficiency: IB > FI > IFM > IF > I. Molecular modeling calculations show an excellent correlation linear relationship between the calculations of the hardness molecule, calculated by DFT, with the inhibition efficiency. The calculations obtained using the MC method, show the COMPASS force field best described the interaction of the corrosion inhibitors with the metallic surface, obtaining a linear correlation between the energy of interaction with the inhibition efficiency. Finally, the molecular modeling study demonstrated that it is necessary to consider the presence of solvent molecules in the calculation, because any linear correlation between the interaction energy and the efficiency of the inhibitors was observed for the calculations made without considering the existence of solvent molecules.