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Persistent URL http://purl.org/net/epubs/work/42974
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Record Id 42974
Title Adsorption of HF and HCl on the beta-AlF3 (100) Surface
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
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Language English (EN)
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Journal Article Phys Chem Chem Phys 10 (2008): 2918-2924. doi:10.1039/B718733E 2008