Kox, T.; Omranpoor, A.H.; Kenmoe, S. Structure and Reactivity of CoFe2O4(001) Surfaces in Contact with a Thin Water Film. Physchem2022, 2, 321-333.
Kox, T.; Omranpoor, A.H.; Kenmoe, S. Structure and Reactivity of CoFe2O4(001) Surfaces in Contact with a Thin Water Film. Physchem 2022, 2, 321-333.
Kox, T.; Omranpoor, A.H.; Kenmoe, S. Structure and Reactivity of CoFe2O4(001) Surfaces in Contact with a Thin Water Film. Physchem2022, 2, 321-333.
Kox, T.; Omranpoor, A.H.; Kenmoe, S. Structure and Reactivity of CoFe2O4(001) Surfaces in Contact with a Thin Water Film. Physchem 2022, 2, 321-333.
Abstract
CoFe2O4 is a promissing catalytic material for many chemical reactions. We have 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 sur- face 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.
Keywords
molecular dynamis; spinels; water adsorption
Subject
Chemistry and Materials Science, Physical Chemistry
Copyright:
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