| Autor: |
Tim Kox, Amir Hossein Omranpoor, Stephane Kenmoe |
| Jazyk: |
angličtina |
| Rok vydání: |
2022 |
| Předmět: |
|
| Zdroj: |
Physchem, Vol 2, Iss 4, Pp 321-333 (2022) |
| Druh dokumentu: |
article |
| ISSN: |
2673-7167 |
| DOI: |
10.3390/physchem2040023 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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