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- W4306673098 abstract "CoFe2O4 is a promising catalytic material for many chemical reactions. We used ab initio molecular dynamic simulations to study the structure and reactivity of the A- and B-terminations of the low-index CoFe2O4(001) surfaces to water adsorption at room temperature. Upon adsorption, water partly dissociates on both termination with a higher dissociation degree on the A-termination (30% versus 19%). The 2-fold coordinated Fe3+(tet) in the tetrahedral voids and the 5-fold coordinated Fe3+(oct) in the octahedral voids are the main active sites for water dissociation on the A- and B-termination, respectively. Molecular water, hydroxydes, and surface OH resulting from proton transfer to surface oxygens are present on the surfaces. Both water-free surface terminations undergo reconstruction. The outermost Fe3+(tet) on the A-termination and B-termination move towards the nearby unoccupied octahedral voids. In the presence of a thin film of 32 water molecules, the reconstructions are partially and completely lifted on the A- and B-termination, respectively." @default.
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- W4306673098 date "2022-10-17" @default.
- W4306673098 modified "2023-10-05" @default.
- W4306673098 title "Structure and Reactivity of CoFe2O4(001) Surfaces in Contact with a Thin Water Film" @default.
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- W4306673098 doi "https://doi.org/10.3390/physchem2040023" @default.
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