LAUSR

Abstract 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: Fe 2 O 3 in outer layers, Fe 3 O 4 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.