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

► A tool is developed to visualize the atomic-scale process of iron oxidation. ► The oxidation process of iron involves a number of intermediate species. ► Three stages of iron oxidation can be identified based on the oxidation speed. ► Early iron oxidation at atomic-scale is highly stochastic and thermodynamic. ► The triplex structure formed on steel surface reduces speed of further oxidation.