title: Reactivity of the beta-AlF(3)(100) surface: defects, fluorine mobility and catalysis of the CCl(2)F(2) dismutation reaction.
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.
authors.affiliation: Computational Science and Engineering Department, STFC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA4 4AD, United Kingdom. christine.bailey@stfc.ac.uk
authors.forename: C L
authors.initials: CL
authors.lastname: Bailey
authors.forename: S
authors.initials: S
authors.lastname: Mukhopadhyay
authors.forename: A
authors.initials: A
authors.lastname: Wander
authors.forename: B G
authors.initials: BG
authors.lastname: Searle
authors.forename: J M
authors.initials: JM
authors.lastname: Carr
authors.forename: N M
authors.initials: NM
authors.lastname: Harrison