ABSTRACT
This chapter argues that it is possible to develop optimization frameworks, based on these structural pore models, which can be used in the optimal selection of structural catalyst properties. An essential requirement in heterogenous catalysis is the diffusion of reactants and products within complex porous structures. Catalytically active components are typically dispersed on high-surface-area support materials to provide high site density and volumetric activity for chemical reactions. An optimum balance between diffusion and reaction processes is difficult to define because effective diffusivities cannot be estimated a priori from standard measurements of pore volume properties. Diffusion of gases in porous materials is difficult to describe because the pores typically vary in size, shape, and orientation, and exhibit irregular interconnection patterns. Pore structure models are needed to quantify the interplay of diffusion and reaction within disordered porous materials. The chapter describes the use of Monte Carlo simulations as an alternative procedure for creating three-dimensional model porous structures.
