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We have employed first principles DFT calculation with van der Waals (vdW) corrections to investigate the adsorption mechanism of thiazolidine-2,4-dione (TZD) substituted by 4-methylbenzylidene (MTZD) at 5-position and by an additional allyl group (ATZD) at 3-position on copper oxide surface (Cu 2 O(111)). Parallel configurations were found the most energetically stable geometries. The adsorption binding energy magnitudes predicted that ATZD outperformed MTZD by −0.11 eV. Our calculations indicated that O and S atoms of thiazolidine-2,4-dione nucleus significantly enhanced the chemical bonding of ATZD and MTZD with Cu 2 O(111) surface. Hydrogen bond interactions between Lewis base site at unsaturated O atom above the copper surface and TZD molecules are contributing to the stability of TZD molecules on Cu 2 O(111) surface. The adsorption induced-work function of different TZD adsorption configurations decreased from 4.563 eV (Cu 2 O(111)) to 4.114–4.373 eV due to electron transport between TZD molecules and Cu 2 O(111). The analysis of electronic properties of TZDs adsorption geometries revealed strong charge transfer and redistribution at the interface of TZDs-Cu 2 O(111), strengthening the stability of molecules on copper oxide surface. These theoretical insights would pave the way for further in-depth investigations into TZD-Copper interactions and provide valuable information for an optimized design of copper corrosion inhibitors.

Molecular-level investigation of the adsorption mechanisms of thiazolidinediones on Cu 2 O(111) surface: a first-principles DFT study