Multi-scale modeling of diffusion and reaction–diffusion phenomena in catalytic porous layers: Comparison with the 1D approach

摘要: Abstract The impact of the catalyst internal structure on conversion rates CO oxidation is investigated using a 3D multi-scale bottom-up approach for transport and reaction modeling in isothermal porous layers. methodology employed to evaluate effective diffusion coefficients that are further compared with values predicted random pore model. Multi-scale reaction–diffusion simulations performed results 1D pseudo-homogeneous, continuum approach. described by single-step mechanism used demonstrate methodology, although it extensible any set catalytic reactions. Digital reconstruction techniques generate media specific structural properties representative two different length scales (nano micro). On nano-scale level, along mesopore network carried out diffusivity exported micro-scale level where considered. Several washcoat layers were reconstructed varying only grain size distribution partial overlapping between micro-particles. showed model suitable structures. Furthermore, comparison models also providing an accurate estimation data model, namely through simulations, instead results, significant agreement verified both models.