Main results of the calculations are summarized in table
1. The graphical representation of the energy diagrams
for different metals of the reaction is shown in figure 2. Interestingly,
the reaction profiles for Rh, Co are very similar
to each other but they are quite different from that for Fe.
Rh3+ and Co3+ appear to be more reactive catalysts than
Fe3+. The most important parameters determining the reaction
rate are the heights of the reaction barriers (transition
state energies). In the iron case the rate of the reaction (4)
determines the overall reaction rate.