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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/42976
Record Status
Checked
Record Id
42976
Title
Characterisation of Lewis acid sites on the (100) surface of beta-AlF3 ab initio calculations of NH3 adsorption
Contributors
CL Bailey (STFC Daresbury Lab.)
,
A Wander (STFC Daresbury Lab.)
,
S Mukhopadhyay
,
BG Searle (STFC Daresbury Lab.)
,
NM Harrison (STFC Daresbury Lab.)
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
Funding Information
Related Research Object(s):
Licence Information:
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
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