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题名: The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation
作者: Haitao, WT;  Sun, XF;  Han, EH
发表日期: 2018-3-1
摘要: The interactions between high temperature water and oxide film Fe3O4(111) are investigated using a Born-Oppenheimer molecular dynamics simulation within the framework of density functional theory. A periodic twelve-layer slab covered with 21 water molecules is employed to simulate the interfacial reaction behavior. It can be observed in the simulation that the spontaneous dissociation processes of H2O molecules occur on the Fe3O4(111) surfaces and the partial density of states demonstrates the hybridization bonding between 2p orbital of O atom and 3d orbital of Fe atom. There is an obvious charge transfer between the oxide film/electrolyte interface, whereas the charge transfer of the middle layers of substrate and solution is not significant.
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Recommended Citation:
Haitao, WT,Sun, XF,Han, EH. The Interactions Between High Temperature Water And Fe3o4(111) By First-principles Molecular Dynamics Simulation[J]. International Journal Of Electrochemical Science,2018,13(3):2430-2440.

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