Reaction Mechanisms and Barriers

Minimum energy paths and transition energies were calculated for movement along row A, along row B, from row A to row B and from row B to row A for both steps of the reaction. The results from these calculations are summarized in Tables 6.6 and 6.7. The lowest transition energies for each step of the reaction occur when the CFC molecule moves between rows. 

An alternative reaction pathway for the the formation of a CCIF3 molecule on row A was calculated. This time all the surface F ions are initially on row A and the CCI2F2 molecule is adsorbed to row B. The energy barrier for this reaction is 1.04eV, significantly lower than the previously calculated barrier. The surface is, however, much less likely to be in this initial state, as it requires all the F ions to be on row, which is energetically unfavourable. 

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