Atom-scale insight into the adsorption behavior of imidazole corrosion inhibitors at defective copper/water interfaces

Molecular simulations are essential for understanding the corrosion inhibition mechanisms of organic corrosion inhibitors. However, traditional models often focus on ideal metal surfaces, differing from the complex conditions in real environments. In this work, we constructed defective copper/water interfaces to study imidazole adsorption behaviors and to clarify the interactions among imidazole, copper, and water molecules. We found that the adsorption kinetics of imidazole at the defect sites does not correlate with its adsorption stability clearly, due to its competitive adsorption with water molecules. These findings enhance understanding of imidazole adsorption on copper and are important for designing corrosion inhibitors.