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Ab Initio Molecular Dynamics Simulations on High-Temperature Reaction Rates of Reactions KO+CO==K+CO2, KO+C=K+CO, and K2O+CO2==K2CO3

In this paper, we present a novel approach for calculating chemical reaction rates based on molecular collision theory, in which molecular collision cross sections are calculated by averaging over all reactive trajectories from ab initio molecular dynamics simulations. The molecular collision radius is determined by both reactive and non-reactive trajectories of molecular dynamics under constant temperature. Thus, both steric and temperature effects have been take into account for molecular collision cross sections. We have applied this approach to calculate reaction rates of reactions KO+CO==K+CO2, KO+C==K+CO, and K2O+CO2==K2CO3 under high temperature. It also shows that under higher temperature, the probabilities of a successful reaction resulting from particle collision are low, because the products are not stable.