理论计算应用于分子筛酸性表征和催化反应性能评价的研究进展

Research Progress on Application of Theoretical Calculation in Characterization of Zeolite Acidity and Evaluation of Catalytic Reaction Performance

准确构建分子筛的活性中心特性、限域孔道与催化反应效能间的构效关系,是设计与优化高效分子筛催化剂的关键。理论计算作为实验方法的有力补充,在分子筛催化领域发挥着越来越重要的作用。在概述分子筛的结构和性质的基础上,详细介绍了分子筛的理论计算方法和模型,重点综述了理论计算在分子筛酸性表征和催化反应性能评价中的应用研究进展,并对今后分子筛催化剂理论研究的重点和方向进行了展望。

Accurately constructing the structure-activity relationship between the active center characteristics,confined pores,and catalytic reaction efficiency of zeolite is the key to the design and optimization of high-efficiency zeolite catalysts.As a powerful supplement to experimental methods,theoretical calculation plays an increasingly important role in the field of zeolite catalysis.Accordingly,on the basis of outlining the structure and properties of zeolite,we introduce the theoretical calculation methods and models of zeolite.Subsequently,we review the research progress on application of theoretical calculation in the characterization of zeolite acidity and evaluation of catalytic reaction performance.Finally,we put forward the prospects in the emphasis and direction of theoretical research on zeolite catalysts in the future.