DFT study on the adsorption of deprotonated benzotriazole on the defective copper surfaces

Density functional theory calculation was conducted to investigate the adsorption behavior and mechanism of benzotriazole (BTA) on the copper surface with the defects of vacancy, impurity, and grain boundary (GB). On the Cu (111) surface with vacancies, BTA tends to obliquely, rather than vertically, adsorb on the copper surface. The surface doped with Zn and O has stronger adsorption activity for negatively charged particles compared with the...