【摘要】 化工过程中化学反应通常与传递过程共存，气固多相催化剂一般具有复杂多级孔道结构，其催化性能更是取决于其孔道内反应与扩散过程的耦合。揭示反应和扩散耦合规律，准确获得催化剂颗粒尺度上的反应动力学，对新型催化剂优化设计和制备具有重要的科学研究意义和工业应用价值。综述了气固多相催化剂孔道内扩散和反应过程的最新研究进展和反应-扩散耦合的机制，重点介绍反应-扩散耦合模拟研究中的不同模型和方法及其在气固催化反应中的应用。指出将机器学习等人工智能方法和多尺度模拟相结合将会成为研究复杂催化反应体系的一种强大工具。更多还原

【Abstract】 The reaction and transport usually coexist in chemical processes. Gas-solid multiphase catalysts generally have complex multi-level pore structures, and their catalytic performance depends on the coupling of reaction and transport within their pores. Revealing the coupling of reaction and transport and obtaining the reaction kinetics at the particle scale of catalysts have important scientific research significance and industrial application value for the optimization design and preparation of new catalysts. This paper reviews the latest research progress on the reaction and transport in the pores of gas-solid multiphase catalysts, and the mechanism of reaction transport coupling. The focus will be on the different models and methods in simulation research and their applications in catalytic reactions. It is pointed out that combining artificial intelligence methods such as machine learning with multi-scale simulation will become a powerful tool for studying complex catalytic reaction systems.更多还原