Reactivity of the beta-AlF(3)(100) surface: defects, fluorine mobility and catalysis of the CCl(2)F(2) dismutation
C L Bailey1, S Mukhopadhyay, A Wander
1Computational Science and Engineering Department, STFC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA4 4AD, United Kingdom. christine.bailey@stfc.ac.uk
Abstract:
Hybrid exchange density functional theory is used to model defects on the beta-AlF(3) (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 2CCl(2)F(2)--> CClF(3) + CCl(3)F 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.
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