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Mechanism on The Disproportionating Synthesis of Dichlorodimethyl‐ silane by ZSM‐5(5 T)@γ‐Al 2 O 3 Series Core‐Shell Catalysts
Author(s) -
Xu Wenyuan,
Yan Fei,
Yang Shaoming,
Guo Zanru,
Hu Lin,
He Zhongyi,
Hong Sanguo
Publication year - 2020
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.5419
Subject(s) - disproportionation , chemistry , catalysis , organosilicon , bifunctional , lewis acids and bases , zsm 5 , silane , polymer chemistry , monomer , active center , zeolite , organic chemistry , polymer
Abstract In view of the wide application of organosilicon bifunctional structure in industry, the most effective disproportionation solution is used by the new catalyst to prepare the largest and the most versatile organic silicon monomer dimethyldichlorosilane. However, there are still remaining doubts on the disproportionation mechanism of the catalyst. The Density Functional Theory (DFT) was used to theoretically calculate the disproportionation mechanism of 5 T clusters ZSM‐5@γ‐Al 2 O 3 series catalysts at the B3LYP/6–311++G(3df, 2pd) level. The properties were verified and the catalytic effects of different active sites pre‐ and post‐ modified by AlCl 3 were calculated and compared. The active center of HZSM‐5@γ‐Al 2 O 3 was proton, and that of AlCl 3 /ZSM‐5@γ‐Al 2 O 3 changed to lewis acidic center. The presence of the lewis acid center enhances the total activity of the catalyst to some extent. The catalytic activity of the 5 T cluster ZSM‐5@γ‐Al 2 O 3 catalyst modified by AlCl 3 was higher, which was the same as the experimental results.