Quantifying Diffusion-limited Catalytic Reactions in Hierarchically Structured Porous Materials by Combining Kinetic Monte Carlo Simulations with the Two-region Model of Diffusion

The use of hierarchically organized nanoporous materials has proven to be well suited for counteracting transport hindrance in micropores and the resulting reduction in their technological performance. As a typical example, we consider materials with the structure of mesoporous zeolites, where a microporous continuum is traversed by a network of mesopores. Mass transfer in such material has recently been shown to be effectively quantitated by application of the two-region approach of diffusion (the Karger model). It operates with the diffusivities in the two pore spaces, their relative occupations and the mutual exchange rates as the only free parameters. In the present paper, the validity of this approach for the combined consideration of mass transfer and catalytic conversion in such materials will be confirmed by comparison with the outcome of kinetic Monte Carlo simulations.

Automated summary

The use of hierarchically organized nanoporous materials effectively counteracts transport hindrance in micropores. This paper confirms the validity of the two-region approach of diffusion for mass transfer and catalytic conversion through comparison with kinetic Monte Carlo simulations.