Exploring deep insights into the interaction mechanism of a quinazoline derivative with mild steel in HCl: electrochemical, DFT, and molecular dynamic simulation studies

A novel quinazoline derivative, 3-cyclopropyl-3,4-dihydroquinoline-2(1H)-One (CPHQ), was successfully designed and synthesized. Then, its corrosion inhibition behavior on carbon steel (CS) surface in 1.0 M HCl at different temperatures was investigated using chemical, electrochemical and theoretical techniques. The experiments confirmed that the studied inhibitor shows inhibition efficiency as high as 95% even at very low concentration of 5 × 10−3 M. To ascertain the nature of adsorption of CPHQ molecules on CS surface, Langmuir adsorption isotherm model was best fitted. From potentiodynamic polarization (PDP) calculations, it was concluded that the CPHQ acted as a mixed type corrosion inhibitor. Electrochemical impedance spectroscopy (EIS) studies revealed that increase in CPHQ concentration, resulted in an increase in the polarization resistance with a simultaneous decrease in the double-layer capacitance values. PDP tests were also performed to understand the corrosion behavior of CS as a function of temperature without and with varying concentrations of CPHQ, at temperatures 303, 313, 323, and 333 K. It can be concluded that the corrosion inhibition effect was dependent on the concentration of the inhibitor and the solution temperature. In order to understand the basic insights of the action mode of CPHQ molecules, Density Functional Theory (DFT) method, and Molecular Dynamic (MD) simulations were also employed on the optimized structure of CPHQ.