Abstract
Considering the structural complexity of actual copper (Cu) passive films consisting of Cu2O, the multiple roles of aggressive chloride anion (Cl–) on Cu2O are revealed through first-principles calculations. Despite different Cl– adsorption susceptibilities of various Cu2O surfaces, similar surface O vacancy formation mechanisms promoted by Cl– adsorption are elucidated, accompanying with further Cu vacancy propagation. Increasing surface Cu vacancy concentration and unchanged Cu vacancy diffusion coefficient induced by Cl– adsorption lead to increasing diffusion flux. These results reveal the atomic interaction between Cu2O film and Cl ion, which is helpful to understand the depassivation mechanism of Cu.
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