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Persistent URL http://purl.org/net/epubs/work/50134
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Record Id 50134
Title First Principles Characterisation of Aluminium Trifluoride Catalysts
Abstract The recently discovered high surface area AlF3 catalyst is characterised with respect to surface composition and structure using calculations based on density functional theory. Under typical reaction conditions the surfaces are found to expose five fold coordinated Al reaction centres and to preferentially adsorb water. The acidic centres are probed using NH3 adsorption which binds strongly indicating strong Lewis acidity. The predicted temperature probed desorption spectrum has features from competing surfaces and features due to strong intermolecular interactions, which are used to interpret the observed spectrum.
Organisation CSE , CSE-CMSG , STFC
Keywords Physics , density functional theory , aluminium fluoride
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Language English (EN)
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Journal Article (2008). Is proceedings of: Ab Initio Simulation of Solids: History and Prospects, Turin, Italy, August 2008. doi:10.1088/1742-6596/117/1/012004 2008