Supplementary Material

See supplementary material for the formulae to calculate partition functions, entropy and Gibbs free energy, the description of ads-kMC algorithm with a simple model, the figures showing event occurrence statistics of all the MSR elementary steps and the structures of the initial states, transition states and final states of elementary reactions, the calculated vibrational frequencies of the initial states, transition states and final states and degree of rate control result of CO2 obtained from MF-MKM simulations.