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.　(c)　2020　Published　by　Elsevier　Ltd.