Unveiling Molecular Interactions of Organic Corrosion Inhibitors on Fe (110) via Advanced DFT and Monte Carlo Simulations in Acidic and Dry Environments

Effective corrosion control techniques are essential to save costs and enhance safety, as corrosion poses significant problems in both industrial applications and daily life. The anti‐corrosion properties of various organic compounds ( D1–D5 ) are examined in this study using the DFT/B3LYP/6‐311++G(d, p) level of theory to optimize the electronic structures, reactivity descriptors, ESP, QTAIM, inhibitor‐Fe interaction, Fukui function, and Gibbs free energy of adsorption. Monte Carlo simulations were used to simulate a dry environment and an acidic environment (150H 2 O) to model periodic interactions on the Fe (110) surface. According to the simulations, compound D5 exhibited the lowest adsorption energy, particularly in acidic environments, which can likely be attributed to the significant role of the N‐CH3 substituents on the benzene rings. This analysis indicates that compound D5 is the most promising candidate for preventing corrosion on Fe and for designing new corrosion inhibitors or materials. It demonstrates D5 has an optimal balance between reactivity and stability (to resist degradation), which is critical for forming a protective barrier. Future electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization experiments are recommended to validate these computational results.