Issue 23, 2010

Reactivity of the β-AlF3(100) surface: defects, fluorine mobility and catalysis of the CCl2F2 dismutation reaction

Abstract

Hybrid exchange density functional theory is used to model defects on the β-AlF3 (100) surface. The stability of the surface with respect to the diffusion of surface F ions is investigated. It is shown that under typical reaction conditions (600 K) the surface is not kinetically hindered from reaching thermodynamic equilibrium. A reaction mechanism for the catalysis of 2CCl2F2 → CClF3 + CCl3F is proposed. The mechanism and corresponding reaction barriers are calculated using a double-ended transition state search method. It is predicted that the processes that determine the overall reaction rate occur at defect sites.

Graphical abstract: Reactivity of the β-AlF3(100) surface: defects, fluorine mobility and catalysis of the CCl2F2 dismutation reaction

Supplementary files

Article information

Article type
Paper
Submitted
08 Oct 2009
Accepted
23 Feb 2010
First published
13 Apr 2010

Phys. Chem. Chem. Phys., 2010,12, 6124-6134

Reactivity of the β-AlF3(100) surface: defects, fluorine mobility and catalysis of the CCl2F2 dismutation reaction

C. L. Bailey, S. Mukhopadhyay, A. Wander, B. G. Searle, J. M. Carr and N. M. Harrison, Phys. Chem. Chem. Phys., 2010, 12, 6124 DOI: 10.1039/B920542J

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