Imidazole derivatives as corrosion inhibitors for copper: A DFT and reactive force field study

We have investigated the corrosion inhibition mechanisms of imidazole, adenine, purine and 6-benzylaminopurine for copper using density functional theory (DFT) and reactive force fields (ReaxFF). The computed quantum chemical descriptors and interaction energy magnitudes correlate well with the experimental corrosion inhibition efficiencies: BAP > Adenine > Purine > Imidazole. The optimized geometries indicate formation of strong chemical bonds between surface Cu-atoms and N-atoms of the adsorbed molecules. This work shows the tremendous potential of ReaxFF calculations in successfully modeling adsorption of inhibitor molecules on metal surfaces at much lower computational costs compared to DFT.