Atomistic simulation and experimental study of water induced iron corrosion and its prevention mechanism: Estimation of excess pair entropy and atomic charge migration at interface

S Kumar and N Kumar and LK Meena and A Kumar and R Kumar and VS Yadav and LM Pandey, SURFACES AND INTERFACES, 74, 107647 (2025).

DOI: 10.1016/j.surfin.2025.107647

Investigation of iron corrosion behaviour at the atomistic level through density functional theory (DFT), reactive molecular dynamics (MD) simulations and experiments is vital to corroborating the sustainability of industrial applications. Herein, we have comprehensively studied the corrosion inhibition efficacy of tricyclic aromatic organic molecules namely: anthracene (ANC), anthrone (AEN), xanthene (XEN), xanthone (XAN), and xanthione (XION). A unique and efficient reactive MD simulation clearly demonstrated the progress of corrosion reaction of iron and concomitantly fetched crucial data such as potential energy variation, atomic charge migrations and excess pair entropy etc. to understand the corrosion prevention mechanism for iron. Based on the MD, DFT and experimental analysis, the overall order of inhibition efficiency is XION > ANC > XAN >AEN> XEN. Among all, XION has proficiently adsorbs on the iron surface via non-bonded interaction (van der Waals and Columbic) by sharing the lone pair electrons of O and S atoms with iron atoms, which turn into a linkage between iron and XION to protect iron surface from corrosion. XION coating notably reduced excess pair entropy and potential energy at iron-water interface, which evidently suggest the formation of stable and robust coating to protect iron from corrosion. The similar trend of corrosion inhibition has also been perceived by performing potentiodynamic polarization and impedance spectroscopy measurements in 3.5 wt% NaCl solution.

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