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Persistent URL	http://purl.org/net/epubs/work/50134
Record Status	Checked
Record Id	50134
Title	First Principles Characterisation of Aluminium Trifluoride Catalysts
Contributors	CL Bailey (Science and Technology Facilities Council) (Pr.Au.), A Wander (Science and Technology Facilities Council), S Mukhopadhyay (Imperial College London), BG Searle (Science and Technology Facilities Council), NM Harrison (Science and Technology Facilities Council and Imperial College London)
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)

Type	Details	URI(s)	Local file(s)	Year
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