Computer simulations of catalyst deactivation—II. The effect of morphological, transport and kinetic parameters on the performance of the catalyst

Abstract

In this paper we employ our model of catalyst deactivation developed previously, and systematically investigate the effect of morphological properties of the catalyst (i.e. its topology and pore size distribution) and transport and kinetic parameters on its deposition capacity. We demonstrate that increasing the interconnectivity of the pore space, together with regular spatial arrangements of the pores, can significantly improve deposition capacity of a catalyst and its lifetime. Moreover, we show that if the pore size distribution of the catalyst is bimodal, then increasing the fraction of macropores can also improve the performance of the catalyst. Kinetic and transport coefficients are also shown to play major roles during the deactivation process. In particular, a nonuniform reactivity profile can significantly change the shape of deposition profiles, and increase the useful lifetime of the catalyst.