Corrosion Inhibition Properties of Phenyl Phthalimide Derivatives against Carbon Steel in the Acidic Medium: DFT, MP2, and Monte Carlo Simulation Studies.

The effectiveness of phenyl phthalimide and its derivatives at preventing corrosion of carbon steel has been tested experimentally using gravimetric and electrochemical measurements. However, experimental studies have not thoroughly explained the structural patterns and coating mechanisms of phenyl phthalimide and its derivatives during corrosion inhibition. In this study, the density functional theory (DFT), ab initio MP2, and Monte Carlo simulation are applied to study phenyl phthalimide (PP) and its derivatives as corrosion inhibitors of carbon steel.