Mechanism on The Disproportionating Synthesis of Dichlorodimethyl‐ silane by ZSM‐5(5 T)@γ‐Al2O3 Series Core‐Shell Catalysts. (19th December 2019)

• Record Type: Journal Article
• Authors: Xu, Wenyuan; Yan, Fei; Yang, Shaoming; Guo, Zanru; Hu, Lin; He, Zhongyi; Hong, Sanguo
• Is Part Of: Applied organometallic chemistry. Volume 34:Number 3(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-12-19
• Subjects: density functional theory (DFT) -- Dimethyldichlorosilane -- disproportionation -- HZSM‐5 -- γ‐Al2O3; Organometallic chemistry -- Periodicals; Organometallic compounds -- Periodicals; 547.05
• DOI: 10.1002/aoc.5419
• Languages: English
• ISSNs: 0268-2605

Abstract

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‐Al2 O3 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 AlCl3 were calculated and compared. The active center of HZSM‐5@γ‐Al2 O3 was proton, and that of AlCl3 /ZSM‐5@γ‐Al2 O3 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‐Al2 O3 catalyst modified by AlCl3 was higher, which was the same as the experimental results. Abstract : The B3LYP/6–311++G(3df, 2pd) and MP2/6–311++G (3df, 2pd) basis set were used to calculate the disproportionation mechanism of dichlorodimethylsilane's synthesis catalyzed by HZSM‐5(5 T)@γ‐Al2 O3 and AlCl3 /ZSM‐5(5 T)@γ‐Al2 O3 . The former active center was Bronsted acidic center, and that of the latter changed to Lewis acidic center, which enhanced the total activity of the catalyst to some extent. The catalytic activity of the AlCl3 /ZSM‐5(5 T)@γ‐Al2 O3 catalyst was higher, which was the same as the experimental results.