Understanding the adsorption of imidazole corrosion inhibitor at the copper/water interface by ab initio molecular dynamics

Understanding the adsorption mechanisms of organic corrosion inhibitors at metal/water interfaces is crucial for designing corrosion inhibitors. Imidazole adsorption at copper/water surfaces was investigated via ab initio molecular dynamics simulations. The adsorption energy of imidazole on copper in water is slightly more positive than that in vacuum, which is attributed to the hydrogen bond interaction between imidazole and water molecules. Imidazole adsorption changes interfacial water density and dipole distribution, disrupts hydrogen bond networks, and decreases water residence time at the interface. These characteristics are considered to be correlated to the decreased corrosion rate induced by imidazole adsorption.