화학공학소재연구정보센터
Chemical Physics Letters, Vol.685, 185-190, 2017
Mean field treatment of heterogeneous steady state kinetics
We propose a method to quickly compute steady state populations of species undergoing a set of chemical reactions whose rate constants are heterogeneous. Using an average environment in place of an explicit nearest neighbor configuration, we obtain a set of equations describing a single fluctuating active site in the presence of an averaged bath. We apply this Mean Field Steady State (MFSS) method to a model of H-2 production on a disordered surface for which the activation energy for the reaction varies from site to site. The MFSS populations quantitatively reproduce the KMC results across the range of rate parameters considered. (C) 2017 Elsevier B.V. All rights reserved.