The Effect of Surface Geometry of Copper on Adsorption of Benzotriazole and Cl. Part I

The adsorption of benzotriazole and Cl on low Miller index surfaces of copper and under-coordinated defects thereon was characterized using density functional theory calculations; the former is an outstanding corrosion inhibitor and the latter a corrosion promoter. We find that adsorption bonding of intact benzotriazole (BTAH), dehydrogenated benzotriazole (BTA⊙), and Cl becomes stronger as the coordination number of surface Cu atoms involved in...