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

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Persistent URL	http://purl.org/net/epubs/work/52960
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Record Id	52960
Title	Reactivity of the beta-AlF₃(100) surface : defects, fluorine mobility and catalysis of the CCl₂F₂ dismutation reaction
Contributors	CL Bailey (STFC Daresbury Lab.) (Pr.Au.), S Mukhopadhyay (Imperial College London), A Wander (STFC Daresbury Lab.), BG Searle (STFC Daresbury Lab.), JM Carr (STFC Daresbury Lab.), NM Harrison (STFC Daresbury Lab.)
Abstract	Hybrid exchange density functional theory is used to model defects on the beta-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.
Organisation	CSE , CSE-CMSG , STFC
Keywords	Surface catalysis , Physics , AlF3
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Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Journal Article	Phys Chem Chem Phys 12, no. 23 (2010): 6124-6134.	doi:10.1039/b920542j	17_PhysChemChemPhys_12_6124_2010.pdf	2010