corrosion inhibition of iron in acidic medium by triazole derivatives: a combined experimental and dft-md study

The corrosion inhibition performance of three triazole derivatives on iron has been studied using both experimental and theoretical approaches. initially, the tafel polarization method was employed to evaluate and validate the compounds’ ability to mitigate corrosion. subsequently, structural optimization at the b3lyp/631++g (d, p) level was carried out, allowing key parameters such as homo and lumo energies, polarizability (α), electronegativity (χ), hardness (η), electron transfer fractions (∆n), and molecular volume (mv) to be determined and analyzed. the role of electron donation and acceptance was further explored through frontier orbital analysis, charge distribution, and fukui functions. additionally, the interaction energy and nature of bonding between the inhibitors and the metal surface were investigated using molecular dynamics simulations. consistent with experimental findings outlined in relevant studies, all selected inhibitors demonstrated strong efficacy in protecting against corrosion. this study highlights the importance of theoretical methods as robust tools for assessing the effectiveness and potential of corrosion inhibitors.