| Autor: |
Wander, Adrian, Bailey, Christine L., Searle, Barry G., Mukhopadhyay, Sanghamitra, Harrison, Nicholas M. |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); 2005, Vol. 7 Issue: 23 p3989-3993, 5p |
| Abstrakt: |
Strong Lewis acid catalysts are widely used in a variety of industrial processes including ClF exchange reactions. Aluminium fluorides AlF3 have great potential for use in such reactions. Despite the importance of the surface in the catalytic process little is known about the detailed atomic scale structure of AlF3surfaces. In the current study we employ state of the art total energy calculations based on hybrid-exchange density functional theory to predict the composition and structure of the 100 surface of β-AlF3for the first time. We examine six possible terminations of the β-AlF3100 surface and demonstrate that there are two relatively low energy terminations that result in the formation of under co-ordinated Al3ions at the surface. Such under co-ordinated ions are expected to be strong Lewis acid sites. This is the first ab initiodetermination of the atomic scale structure of such sites on the surface of β-AlF3. |
| Databáze: |
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