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 surface doped with Ni and S. For impurity and GB surface, the adsorption energy and transferred charge show that the oblique and horizontal adsorption configurations are more stable than the vertical adsorption of BTA. Our findings provide profound explanation for corrosion inhibitor protection of defective metal surface.

Automated summary

Density functional theory calculations were conducted to investigate the adsorption behavior of benzotriazole (BTA) on copper surfaces with different defects, showing that BTA tends to adsorb obliquely on surfaces with vacancies and surfaces doped with Zn and O have stronger adsorption activity for negatively charged particles. Oblique and horizontal adsorption configurations were found to be more stable than vertical adsorption on impurity and grain boundary surfaces.