Understanding the Adsorption of Quinoxaline Derivatives as Corrosion Inhibitors for Mild Steel in Acidic Medium: Experimental, Theoretical and Molecular Dynamic Simulation Studies

摘要

The anti-corrosive properties of (E)-3-styrylquinoxalin-2(1H)-one (STQ), (E)-1-benzyl-3-(4-methoxystyryl) quinoxalin-2(1H)-one (BMQ) and (E)-3-(2-(furan-2-yl) vinyl) quinoxalin-2(1H)-one (FVQ) were analyzed by different techniques such as: potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), weight loss (WL) and molecular modeling by DFT method and Monte Carlo simulation studies. All quinoxaline derivatives showed appreciable inhibition efficiency. Among the quinoxaline derivatives studied, BMQ exhibited the best inhibition efficiency. The results from the experimental and theoretical investigations show that the order of inhibition efficiency by the quinoxaline derivatives follow the order BMQ FVQ STQ. The experimental results suggest that the three tested inhibitors function as mixed-type compounds and the inhibition efficiency increases with the increase in inhibitor concentration and decreased with temperature. Adsorption of the three compounds on mild steel (MS) surface obeys Langmuir’s isotherm model. The theoretical study by DFT method, Monte Carlo simulation and radial distribution function (RDF) provided strong evidence that the inhibition efficiency of quinoxaline derivatives is due to their ability to adsorb strongly at the MS surfaces, which is supportive of the obtained experimental results.