Ab initio calculation and electrochemical verification of a passivated surface on copper with defects in 0.1Â M NaOH

The thermodynamic character and dynamic behavior of vacancies in a passivated copper surface were investigated by calculations and experiments, and the data were interpreted in terms of the Point Defect Model (PDM). Both the experimental and computational results show that the principal vacancy in the passive film on copper formed anodically in 0.1 M NaOH solution is the copper vacancy and the diffusion coefficient of the copper vacancy is of the order of 10− 17 cm2/s.