Theoretical challenges in understanding the inhibition mechanism of copper corrosion in acid media in the presence of three triazole derivatives

Abstract

Using quantum chemical and molecular dynamics approaches, we investigated the corrosion inhibition mechanism of the Cu/HNO₃ system in the presence of three triazole derivatives. The interactions between inhibitors and copper substrates were described by the periodic slab model using density functional theory calculations. Dispersion forces are taken into account in the OBS (Ortmann, Bechstedt, and Schmidt) framework correcting both energies and gradients. It was found that the perpendicular configuration is energetically more stable than the parallel configuration for all three inhibitors. A diffusion model was also employed to compare the protective effect of the inhibitor membranes. A good correlation was observed between the related parameters and inhibition efficiency data reported in the literature.