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