Adsorption of different tautomers of 2-hydroxy, 2-amino, and 2-mercapto imidazole as corrosion inhibitors on the (1 1 1), (1 1 0), and (1 0 0) copper surfaces in parallel and perpendicular modes are compared and evaluated by the DFT approach. Among different tautomers, imidazole with thiol, thione, and 1 H-imidazole-2-amine in imine form exhibited the best inhibition efficiency. Also, the quantum chemical descriptors and interaction energy magnitudes, as well as PDOSs, were calculated and used to evaluation of the interaction of organic molecules with the copper surfaces. In addition, Cu (1 1 0) showed the best protection in combination with imidazole derivatives.

https://doi.org/10.1016/j.colsurfa.2023.132336