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Issue 20, 2006
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Ab initio studies of aluminium fluoride surfaces

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Abstract

Solid aluminium fluorides have great potential for use in a range of reactions that are catalysed by strong Lewis acids. However, very little is known about the detailed atomic scale structure of their surfaces. We present new results for the surface structure of β-AlF3 based on first principles simulation and compare these with our earlier work on α-AlF3. On the basis of these simulations we can explain the observed reactivity of the aluminium fluoride materials. We can also use these results to postulate a mechanism for the observed high reactivity shown by amorphous, ‘high-surface area’ AlF3.

Graphical abstract: Ab initio studies of aluminium fluoride surfaces

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Publication details

The article was received on 09 Jan 2006, accepted on 24 Mar 2006 and first published on 07 Apr 2006


Article type: Paper
DOI: 10.1039/B600273K
Citation: J. Mater. Chem., 2006,16, 1906-1910
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    Ab initio studies of aluminium fluoride surfaces

    A. Wander, C. L. Bailey, S. Mukhopadhyay, B. G. Searle and N. M. Harrison, J. Mater. Chem., 2006, 16, 1906
    DOI: 10.1039/B600273K

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