Abstract
This study provides molecular insights into the initial stages of Cl-induced depassivation of iron passive film by studying the interactions of Cl with pristine and vacancy surfaces of α-Fe2O3 (0001). Subsurface Cl is found to be less stable than adsorbed Cl which contradicts the ion exchange model that postulates Cl ingress into the passive film. Comparison of vacancy formation energy shows that Cl can enhance the surface Fe vacancy formation, which is consistent with the point defect model. Additionally, the energy difference of vacancies in different oxide layers supports the diffusion direction proposed by the point defect model.
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