Speaker
Description
Organic heterocyclic inhibitors reduce iron corrosion primarily through adsorption at the metal interface; however, the influence of molecular isomerism on adsorption selectivity across different Fe surfaces remains insufficiently understood. In this work,
density functional theory (DFT) calculations are employed to investigate the adsorption behaviour of two thiophene–pyridine–1,3,4-oxadiazole (MTPO) isomers, MTPO-2 and MTPO-3, on Fe(100) and Fe(110)
surfaces.
Preliminary results reveal a distinct surface-dependent adsorption preference between the two inhibitors. MTPO-2, previously identified as the thermodynamically more stable isomer, exhibits stronger interaction with Fe(100), whereas MTPO-3 shows comparatively favourable adsorption on Fe(110). Optimised adsorption geometries indicate that both inhibitors adopt near-parallel orientations on the Fe surfaces while displaying different extents of surface-induced structural adaptation.
Electronic structure analysis suggests that adsorption is governed primarily by interactions involving the oxadiazole–pyridine region, which acts as the dominant anchoring domain. Local electronic perturbation and charge redistribution at the interface indicate the presence of donor–acceptor interactions that contribute to surface-
specific adsorption behaviour. The results suggest that adsorption selectivity may arise from local electronic matching between molecular adsorption domains and surface
reactivity. This study provides molecular-level insight into the role of isomerism in corrosion inhibition and establishes a framework for rational inhibitor design through surface-selective adsorption. Ongoing work will further expand the electronic and interfacial analyses to evaluate the corrosion protection potential of MTPO isomers across reactive iron surfaces.
| I am the presenting author | Yes |
|---|---|
| If you are not the presenting author, please give the presenting author's name: | Feng Wang |