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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
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)
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Journal Article Phys Chem Chem Phys 12, no. 23 (2010): 6124-6134. doi:10.1039/b920542j 17_PhysChemChemPhys_12_6124_2010.pdf 2010