Can DigiSim simulate multi-electron transfer reactions?
The method for entering mechanisms in earlier versions of DigiSim was based on the idea that all multi-electron transfer reactions are made up of two or more one-electron transfer reactions. Two common multi-electron mechanisms are the EE mechanism (two sequential one electron transfer reactions) and the ECE mechanism (two one electron transfer reactions with an intervening chemical reaction). Inherent in this argument is the idea that there must be some change in the system concomitant with, or subsequent to, the first electron transfer reaction to allow the second electron transfer reaction to occur at the same potential. DigiSim 3 can now also be used for multielectron reactions A + ne = B where 1 < n < 9. The assumption is that the reaction is governed by the Butler-Volmer expression written as: The implicit assumption underlying this treatment is that when n > 1, no significant concentrations of intermediate reactants are produced. (Another way of thinking about it is that each re
