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To evaluate the relationship between the exhaust gas purification performance and the catalyst pore properties related to gas diffusion, an elementary reaction model was combined with gas diffusion into catalyst pores, referred to as the pseudo-2D gas diffusion/reaction model. It was constructed for Pt/Al2O3 + CeO2 catalyst as lean NOx catalyst. The gas diffusion was described as macro pore diffusion between the catalyst particles and meso pore diffusion within the particle. The kinetic model was composed of 26 reactions of NO/CO/O2 chemistry including 17 Pt/Al2O3 catalyst reactions and 9 CeO2 reactions. Arrhenius parameters were optimized using activity measurement results from various catalysts with various pore properties, meso pore volume and diameter, macro pore volume and diameter, particle size, and washcoat thickness. Good agreement was achieved between the measured and calculated values.

Catalyst simulation, which can analyze the complicated reaction pathway of exhaust gas purifications and identify the rate-determining step, is an essential tool in the development of catalyst materials. This requires an elementary reaction model which describes the detailed processes, i.e. adsorption, decomposition, and others. In our previous work, the elementary reaction model on Pt/CeO2 catalyst was constructed. In this study, we focused on extending the Zeolite catalyst and including the gas diffusivity through the catalyst layer. The reaction rate of a Zeolite catalyst was expressed by an Arrhenius equation, and the elementary reaction model was composed of 17 reactions. Each Arrhenius parameter was optimized by the catalytic activity measurements. The constructed model was validated with NOx conversion in cyclic experiments which were repeated with Lean phase (NOx adsorption) and Rich phase (NOx reduction).