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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/42974
Record Status
Checked
Record Id
42974
Title
Adsorption of HF and HCl on the beta-AlF3 (100) Surface
Contributors
CL Bailey (STFC Daresbury Lab.)
,
A Wander (STFC Daresbury Lab.)
,
S Mukhopadhyay
,
BG Searle (STFC Daresbury Lab.)
,
NM Harrison (STFC Daresbury Lab., and London Imperial Coll.)
Abstract
The current study employs hybrid-exchange density functional theory to investigate the adsorption of HF and HCl to under-coordinated Al ions on the beta-AlF3 (100) surface. It is shown that the geometries of the adsorbates are strongly dependent on coverage. Furthermore, the adsorption of HCl leads to a number of distinct structures that have very similar energies. It is proposed that this result may explain the high catalytic activity of aluminium fluoride and aluminium chloro-fluoride surfaces towards chlorine/fluorine exchange reactions. The stretching and bending frequencies of the H-F and H-Cl bonds at half and full monolayer coverage are also calculated and the vibrational spectrum is found to be strongly dependent on the adsorption site and the coverage. The vibrational frequency shifts therefore provide a mechanism for experimentally characterising these surfaces.
Organisation
CSE
,
CSE-CMSG
,
STFC
Keywords
Materials
,
Physics
,
Chemistry
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
10 (2008): 2918-2924.
doi:10.1039/B718733E
2008
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