Thermodynamic stability of Cr 2 O 3 point defects in aqueous environments is studied using density functional theory (DFT) calculations with varying electrolyte pH and electrode potential. In reducing conditions, the most stable defects are found to be oxygen vacancies, whereas in oxidizing conditions, chromium vacancies are favored. Moreover, oxygen vacancies are shown to form trapping sites for hydrogen and chloride ions. Consequences for the stability of passive films of stainless steels in acidic or chloride containing environments are delineated. Last, possible substitutions of Cr by Fe, Mo and Ni in Cr 2 O 3 passive films are also investigated.
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Malki et al. (2014) studied this question.
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