Characterization of Lewis acid sites on the (100) surface of {beta}-AlF{sub 3}: Ab initio calculations of NH{sub 3} adsorption
- Computational Science and Engineering Department, STFC Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom)
- Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)
The current study employs hybrid-exchange density functional theory to show that the Lewis base, NH{sub 3}, binds to the {beta}-AlF{sub 3} (100) surface with a binding energy (BE) of up to -1.96 eV per molecule. This is characteristic of a strong Lewis acid. The binding of NH{sub 3} to the surface is predominately due to electrostatic interactions. There is only a small charge transfer from the NH{sub 3} molecule to the surface. The BE as a function of coverage is computed and used to develop a lattice Monte Carlo model which is used to predict the temperature programed desorption (TPD) spectrum. Comparison with experimental TPD studies of NH{sub 3} from {beta}-AlF{sub 3} strongly suggests that these structural models and binding mechanisms are good approximations to those that occur on real AlF{sub 3} surfaces.
- OSTI ID:
- 21104061
- Journal Information:
- Journal of Chemical Physics, Vol. 128, Issue 22; Other Information: DOI: 10.1063/1.2933523; (c) 2008 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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