Atomistic Insights into Interfacial Reactions of FeCr2O4?Oxide Films in High-Temperature Water

摘要

Interfacial reactions of FeCr2O4 oxide films in high-temperature pure water, oxygenated water andhydrogenated water have been investigated by means of ab initio molecular dynamics simulation basedon the Born-Oppenheimer scheme. The simulation results show that the surface configuration ofFeCr2O4 (100) is stable in high-temperature pure water, and the charge transfer of each layer in the oxidefilm is not significant before and after the film is immersed in water. Dissolved oxygen moleculedissociates spontaneously in high-temperature oxygenated water, and the Cr atoms in the surface layerof the oxide film tend to dissolve in water because of interactions among hydroxyl, oxygen and H2Omolecule. However, dissolved hydrogen molecule does not dissociate in high-temperature hydrogenatedwater during simulation.