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.

中文翻译：

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用于甲烷干重整的具有分级孔结构的催化剂中多组分反应扩散和焦炭形成的格子 Boltzmann 模拟

摘要 为了进一步提高催化活性和抑制碳的形成，研究了甲烷干重整（DRM）中的分级结构-性能关系。采用改进的大中孔随机生成（RGMMP）算法对具有大孔和中孔的催化剂结构进行建模。基于多组分非连续反应-扩散晶格玻尔兹曼模型，催化剂孔隙率、中孔体积与大孔体积之比和平均大孔直径与平均中孔直径之比三个分级孔几何参数对研究了焦炭的形成和催化性能，以阐明催化剂在 DRM 中的失活和反应扩散机制。