On active site density in heterogenous catalysis: Implications for kinetics

Abstract

A novel mathematical framework for quantitative description of the active site density impact on kinetics of heterogeneous catalytic reaction on nanoparticles is developed considering in an innovative way interparticle interactions between these nanoparticles through the surface of (semi)conducting supports or the liquid. The electrostatic contribution to the Gibbs energy is implemented using the Kirkwood concepts of dipoles. An expression for turnover frequency is developed for the two-step sequence explicitly containing the active site density. The derived expression which can explain the maximum in TOF vs the active site density is compared with the experimental data on copper catalyzed reactions of chlorohydrocarbons.