Investigation of iron passivity in highly alkaline media using reactive- force field molecular dynamics

H DorMohammadi and Q Pang and P Murkute and L Arnadottir and OB Isgor, CORROSION SCIENCE, 157, 31-40 (2019).

DOI: 10.1016/j.corsci.2019.05.016

The passivity of Fe(110) in a 0.316 M NaOH solution (pH = 13.5) was investigated using Reactive Force Field Molecular Dynamics. The initial stages of passivation involved the formation of Fe(OH)(2) species on the metal surface, which created conditions for oxygen diffusion into the metal without iron dissolution into the electrolyte. The passive film had multiple oxide structures: Fe2O3 in outer layers, Fe3O4 in the middle layers, and FeO in the innermost layers. A parallel XPS investigation showed that the Fe-III/Fe-II ratio decreased with increasing film depth and confirmed the findings of the ReaxFF-MD simulations.

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