Abstract
Electronic structure of Fe3O4 cluster and the products of its interaction with water molecule hydrates H4O2 and H5O2+ and H3O2− ions is calculated by the quantum-chemical method DFT B3LYP/6-31G**. The expected behavior of magnetite in the acidic, neutral, and alkaline media is analyzed in the approximation of parameters of their electronic structure (the effective charges, binding and free valences of iron and oxygen atoms). In the interaction between Fe3O4 and H5O2+ (acidic medium), a hydride bond Fe-H forms, and the remainder of magnetite cluster becomes more susceptible to the attack of reagents. By contrast, the interaction of Fe3O4 with H3O2− (alkaline medium) yields an oxide structure with low chemical activity of both iron and oxygen atoms. The calculated data are in agreement with the experimental data on the corrosion behavior of magnetite.
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