From mechanism to material: enabling rational design of heterogeneous catalysts through microkinetic modeling

Elucidating microscopic reaction mechanisms and achieving precise activity prediction/optimization constitute a fundamental paradigm for the rational design of high-performance catalysts. Microkinetics, serving as a critical bridge connecting microscopic reaction processes with macroscopic material properties, has emerged as an indispensable tool for the rational design of catalysts. This review highlights the unique perspectives offered by microkinetic approaches in unraveling catalytic reaction mechanisms, identifying key determinants of material performance, and discerning real active sites under working conditions. Building on recent research advances, we discuss the pivotal role of microkinetic modeling in describing macroscopic catalytic behavior and its distinct advantages in guiding the rational design of heterogeneous catalysts. Furthermore, we mathematically elucidate the free energy adaptation principle and structural characteristics governing the optimal catalyst, thereby establishing a theoretical foundation for the targeted design and screening of advanced catalytic systems.