Multi‐Method Study of Benzoylthiourea Corrosion Inhibitors: DFT, Monte Carlo Simulations, and Electron Density Analysis for Fe(110) Protection in Acidic and Dry Environment

ABSTRACT Corrosion poses major challenges in both everyday life and industrial applications; efficient corrosion control methods are essential to reducing expenses. This is the first study to computationally investigate the potential of novel benzoylthiourea derivatives ( B1–B6 ) for corrosion. The current work is innovative in that it uses a variety of methods: DFT/B3LYP/6‐311G++(d,p) level of theory was applied to compute electronic structure, quantum chemical parameters, and charge density; Multiwfn software shows electron localization function (ELF), localized orbital locator (LOL), density of state (DOS), reduced density gradient (RDG), and non‐covalent interaction (NCI); MC simulations in dry, acidic environment (160H 2 O, 4H 3 O + , 4Cl – ) to estimate interactions on the Fe(110) surface. It was established that B1 , B5 , followed by B3 , exhibit the best results for HOMO donor⟶LUMO acceptor, chemical activity, stability, and inhibitor efficiency. The MC simulations predicted adsorption energy of B5 in the acidic environment is about 37.51 times larger than in the dry environment, and most promising candidates among the series of compounds are more critical for forming a protective barrier application and inhibiting corrosion.