Chapter 9
Theoretical Calculations of Heteroatom Substituted Zeolites
Xin Yu,
Wenjun Dong,
Wei Chen,
Anmin Zheng,
Xin Yu
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, West No.30 Xiao Hong Shan, Wuhan, 430071 P.R. China
University of Chinese Academy of Sciences, No.1 Yanqihu East Rd, Beijing, 100049 P.R. China
Search for more papers by this authorWenjun Dong
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, West No.30 Xiao Hong Shan, Wuhan, 430071 P.R. China
School of Materials Science and Engineering, Zhengzhou University, No.100 Science Avenue, Zhengzhou, Henan, 450001 P.R. China
Search for more papers by this authorWei Chen
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, West No.30 Xiao Hong Shan, Wuhan, 430071 P.R. China
Search for more papers by this authorAnmin Zheng
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, West No.30 Xiao Hong Shan, Wuhan, 430071 P.R. China
Search for more papers by this authorXin Yu,
Wenjun Dong,
Wei Chen,
Anmin Zheng,
Xin Yu
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, West No.30 Xiao Hong Shan, Wuhan, 430071 P.R. China
University of Chinese Academy of Sciences, No.1 Yanqihu East Rd, Beijing, 100049 P.R. China
Search for more papers by this authorWenjun Dong
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, West No.30 Xiao Hong Shan, Wuhan, 430071 P.R. China
School of Materials Science and Engineering, Zhengzhou University, No.100 Science Avenue, Zhengzhou, Henan, 450001 P.R. China
Search for more papers by this authorWei Chen
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, West No.30 Xiao Hong Shan, Wuhan, 430071 P.R. China
Search for more papers by this authorAnmin Zheng
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, West No.30 Xiao Hong Shan, Wuhan, 430071 P.R. China
Search for more papers by this authorBook Editor(s):Peng Wu,
Hao Xu,
Peng Wu
East China Normal University, North Zhongshan Rd. No. 3663, Shanghai, 200062 China
Search for more papers by this authorHao Xu
East China Normal University, North Zhongshan Rd. No. 3663, Shanghai, 200062 China
Search for more papers by this authorFirst published: 08 March 2024
Summary
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.
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