Corrosion inhibition of locally de-passivated surfaces by DFT study of 2-mercaptobenzothiazole on copper

Abstract Investigating the interaction of organic inhibitors with metal and alloy surfaces is crucial for an atomic-scale understanding their protection efficiency, particularly on initiation localized corrosion by pitting. Quantum chemical DFT calculations were performed to optimize constructed model a depassivated copper surface study adsorption 2-mercaptobenzothiazole (MBT), different zones exposed local depassivation. Reactive sites exist at surface, oxide as well edges walls. The surface-reactive are unsaturated saturated atoms singly doubly oxygen oxide, metal. sulfur (S exo S endo ) nitrogen (N or NH) reactive in molecules. MBT can covalently bond edges, walls, For thione species, strength decreases > suggesting that heals low coordinated sites. thiolate similar area, except results show ability inhibitor interact locally form strongly adsorbed film, which block enhancing interfacial barrier properties, including areas incompletely passivated damaged