Quantum chemistry-based study of iron oxidation at the iron–water interface: An X-ray analysis aided study

Using a quantum chemistry-based reactive force field and X-ray analyses, we explored and report the atomic-scale findings from a simulated iron oxidation process under a typical ambient condition. The initiation and growth of oxides were found to be highly dependent on the thermodynamics and availability of reactants. Three oxidation stages were identified until a high-density triplex structure was formed on iron surface, after which the oxidation of iron progressed at a significantly reduced speed. Results from this study will improve the knowledge base of understanding the passivation and depassivation of steel surface for more effective control of steel corrosion.