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

C. L. Bailey | Zendy; Sanghamitra Mukhopadhyay | Zendy; A. Wander | Zendy; B. G. Searle | Zendy; Joanne M. Carr | Zendy; N. M. Harrison | Zendy

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

Author(s) -

C. L. Bailey,

Sanghamitra Mukhopadhyay,

A. Wander,

B. G. Searle,

Joanne M. Carr,

N. M. Harrison

Publication year - 2010

Publication title -

physical chemistry chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.053

H-Index - 239

eISSN - 1463-9084

pISSN - 1463-9076

DOI - 10.1039/b920542j

Subject(s) - reactivity (psychology) , catalysis , fluorine , chemistry , photochemistry , organic chemistry , medicine , alternative medicine , pathology

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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