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Persistent URL http://purl.org/net/epubs/work/42976
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Record Id 42976
Title Characterisation of Lewis acid sites on the (100) surface of beta-AlF3 ab initio calculations of NH3 adsorption
Abstract The current study employs hybrid-exchange density functional theory to show that the Lewis base, NH3, binds to the beta-AlF3 (100) surface with a binding energy of up to -1.96 eV per molecule. This is characteristic of a strong Lewis acid. The binding of NH3 to the surface is predominately due to electrostatic interactions. There is only a small charge transfer from the NH3 molecule to the surface. The binding energy as a function of coverage is computed and used to develop a lattice Monte Carlo model which is used to predict the temperature programmed desorption (TPD) spectrum. Comparison with experimental TPD studies of NH3 from beta-AlF3 strongly suggests that these structural models and binding mechanisms are good approximations to those that occur on real AlF3 surfaces.
Organisation CSE , CSE-CMSG , STFC
Keywords Materials , Physics , Chemistry
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Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article J Phys Chem 128, no. 22 (2008): 224703. doi:10.1063/1.2933523 2008