Designing zeolite-based catalysis using automated reaction route mapping

The artificial force-induced reaction technique, known as the automated reaction route mapping method, is an efficient approach for exploring complete reaction pathways, identifying both equilibrium and transition state structures. This method requires only the initial structure, enabling automated exploration of reaction networks and computational screening of catalytic activity based on calculated activation barriers. This review provides an overview of the rational design of zeolite-based catalysis, mainly for exhaust gas purification using the artificial force-induced reaction method. Detailed reaction mechanisms were elucidated for the H₂-assisted selective catalytic reduction over Ag-zeolites, NH₃ decomposition over Cu-zeolites, and CH₄ combustion with O₃ over H- and Co-zeolites. Zeolites, characterized by their atomically defined porous frameworks, facilitate the experimental reproduction of active sites. Consequently, they serve as optimal platforms for the artificial force-induced reaction-guided computational design of heterogeneous catalysts, effectively bridging theoretical predictions with experimental validation. The integration of AFIR with zeolite systems thus presents a powerful strategy for the rational development of solid-state catalysts.