Theoretical Calculations of Heteroatom Substituted Zeolites

Besides experiments, theoretical calculation is an effective tool and important supplement to understand the catalytic active center, structural character, and Brønsted/Lewis acidity of heteroatom-substituted zeolites and further clarifies their catalyzed reaction mechanism. This chapter will review theoretical advances of common heteroatom substituted zeolites (e.g. TS-1, Sn-BEA, and BS-1) from perspective of metal site distribution and reaction mechanism to summarize the acid properties and applications of these porous metallosilicates. The whole content will be divided into three parts. The first part of this chapter is devoted to the Ti-containing zeolites and the related reaction mechanism of alkenes epoxidation and ketone ammoximation. The second part will present the Sn-containing zeolites, which emphasizes on their reaction mechanisms in biomass conversions. The final part of the chapter is to review the applications of other heteroatom substituted zeolites.