多相催化微观动力学与催化剂理性设计

Microkinetics of Heterogeneous Catalysis and Rational Catalyst Design

微观动力学研究包含微观动力学分析和催化反应综合两个组成部分,是揭示多相催化反应机理和筛选固体催化剂的重要手段。密度泛函理论的进展和应用使得动力学分析能够半定量地描述复杂过程的反应动力学,并确定标识催化反应活性的描述符及其最优范围。催化反应综合可以在大量候选催化材料中筛选出具有更高活性、选择性、稳定性和更加廉价的多组分催化剂。密度泛函理论计算与微观动力学研究相结合为理性催化剂设计提供了一条崭新的途径。

Microkinetic study including microkinetic analysis and catalytic reaction synthesis has become an important approach to probe reaction mechanisms and to carry out catalyst screening in heterogeneous catalysis. Advances and applications in density functional theory have made it possible to describe the kinetics of complex reaction systems semi-quantitatively and to identify the optimal values of activity descriptors for catalytic reactions. On the basis of this information, catalytic reaction synthesis enables developing a multi-component catalyst with increased catalytic activity, improved selectivity, long-term stability, and low price over a wide range of catalytic materials. The combination of density functional theory and microkinetics opens up a new way for rational design of new catalysts.