The open archive for STFC research publications

Full Record Details

Persistent URL http://purl.org/net/epubs/work/38806
Record Status Checked
Record Id 38806
Title Identification of possible Lewis acid sites on the beta-AlF3(100) surface : an ab initio total energy study
Abstract Strong Lewis acid catalysts are widely used in a variety of industrial processes including Cl/F 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 AlF3 surfaces. 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 beta-AlF3 for the first time. We examine six possible terminations of the beta-AlF3 ( 100) surface and demonstrate that there are two relatively low energy terminations that result in the formation of under co-ordinated Al3+ ions at the surface. Such under co-ordinated ions are expected to be strong Lewis acid sites. This is the first ab initio determination of the atomic scale structure of such sites on the surface of beta-AlF3.
Organisation CCLRC , CSE , CSE-CMSG
Funding Information
Related Research Object(s):
Licence Information:
Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article Phys Chem Chem Phys 7, no. 23 (2005): 3989-3993. doi:10.1039/b509845a 2005