Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 12, Issue 23, Pages 6124-6134Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b920542j
Keywords
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Funding
- EU [NMP3-CT-2004-5005575]
- EPSRC [EP/D504872]
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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 2CCl(2)F(2) --> 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.
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