Computational Elucidation of 4-Amino-N-(4-aminophenyl)benzamide Adsorption and Corrosion Inhibition on Mild Steel Using a Multi-Level Quantum–Simulation Approach
DOI:
https://doi.org/10.56919/usci.2544.011Keywords:
Corrosion inhibitor, Mild steel, DFT, NCI, QTAIM, Monte Carlo SimulationAbstract
In this study, the corrosion inhibition performance of 4-amino-N-(4-aminophenyl)benzamide (DOF) on the Fe (110) surface was investigated using density functional theory (DFT), quantum theory of atoms in molecules (QTAIM), non-covalent interaction (NCI) analysis, and Monte Carlo (MC) simulations. This study represents the first integrated theoretical investigation of DOF adsorption on the Fe(110) surface, using quantum-topological and surface-simulation techniques to the best of our knowledge. DFT studies on the structure were performed at the B3LYP/6-31+G(d,p)//SMD(H2O) level of theory to elucidate the electronic properties, quantum descriptors and charge distribution. Electronic structure results revealed that DOF possesses a high-lying HOMO, low chemical hardness, and strong global softness, indicating a strong tendency to donate electrons to the Fe (110) surface. QTAIM and NCI analyses confirmed the presence of mixed electrostatic and weak covalent interactions involving the amino and amide functional groups, which stabilise the adsorption process. MC simulations further demonstrated the thermodynamic favorability of DOF adsorption, with a total energy of -127.65 kcal/mol, an adsorption energy of -165.16 kcal/mol, and a minimal deformation energy of 0.29 kcal/mol, indicating a stable, spontaneous interaction without significant structural distortion. These combined computational results show that DOF forms a strongly adsorbed, protective molecular layer on Fe(110) in aqueous media, making it a promising candidate for corrosion inhibition applications. The molecular insights obtained here not only clarify its inhibition mechanism but also provide a theoretical foundation for future studies on designing even more efficient benzamide-based corrosion inhibitors.
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