Theoretical Study of the Stability of Carbene Intermediates Formed During the Hydrodechlorination Reaction of the CF x Cl4−x Family on the Pd(110) Surface
Abstract:In the present work the stability of the species CCl 2 , CFCl, CF 2 and CHF, which are produced during the hydrodechlorination reaction of the CF x Cl 4-x family, have been investigated on the Pd(110) surface by applying ab initio periodic Density Functional Theory. The most stable configuration for these carbenes on this surface is the short-bridge. Hollow positions have not been found as stationary points in most of the cases. For the chlorinated fragments, the optimisation of these hollow positions resulted… Show more
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