Lattice Boltzmann simulation of multicomponent reaction-diffusion and coke formation in a catalyst with hierarchical pore structure for dry reforming of methane

Abstract

In order to further enhance catalytic activity and inhibit carbon formation, the hierarchical structure-performance relationship has been investigated in dry reforming of methane (DRM). A modified random generation of macro-mesopores (RGMMP) algorithm was adopted to model the structure of the catalyst with macropore and mesopore. Based on multi-component non-continuum reaction-diffusion lattice Boltzmann model, the effects of three hierarchical pore geometrical parameters, namely the catalyst porosity, the ratio of mesopore volume to macropore volume and the ratio of average macropore diameter to average mesopore diameter, on coke formation and catalytic performance were investigated to elucidate the deactivation and reaction-diffusion mechanism of the catalyst in DRM. Based on the competitive relationship between heterogeneous reaction and intraparticle diffusion, the optimal values to define hierarchical pore structure have been identified, which provides maximum catalytic performance and coking resistance for a reaction condition.