Study on the mechanism of catalytic synthesis of dimethyldichlorosilane by AlCl3/MIL‐53(Al)@γ‐Al2O3. (29th September 2020)

• Record Type: Journal Article
• Authors: Xu, Wenyuan; Wang, Yan; Li, Suying; Cheng, Yongbing; Guo, Zanru; Hu, Lin; Liao, Mengyin; Peng, Jiaxi; Chen, Xi; Yang, Shaoming
• Is Part Of: Applied organometallic chemistry. Volume 35:Number 1(2021)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-09-29
• Subjects: core‐shell catalyst -- density functional theory -- dimethyldichlorosilane -- MIL‐53(Al); Organometallic chemistry -- Periodicals; Organometallic compounds -- Periodicals; 547.05
• DOI: 10.1002/aoc.6030
• Languages: English
• ISSNs: 0268-2605

Abstract

Abstract : Dimethyldichlorosilane, one of the most consumed organosilicon monomers in the industry, can be prepared in a highly efficient and environmentally friendly synthesis method of disproportionating methylchlorosilanes. However, the internal mechanism of the reaction remains unclear. In this paper, the mechanism catalyzed by AlCl3 /MIL‐53(Al) and AlCl3 /MIL‐53(Al)@γ‐Al2 O3 catalysts was calculated at B3LYP/6‐311++G(3df, 2pd) level by using the density functional theory (DFT). The results showed that although the two catalysts had similar active structures, the catalytic effects were significantly different. The Lewis acid center on the surface of γ‐Al2 O3 in the core‐shell catalyst is complementary to the classic Lewis acid AlCl3 through the spatial superposition effect, which greatly improves the Lewis acid catalytic activity of AlCl3 /MIL‐53(Al)@γ‐Al2 O3 . Abstract : The mechanism catalyzed by AlCl3 /MIL‐53(Al) and AlCl3 /MIL‐53(Al)@γ‐Al2 O3 catalysts was calculated by using the density functional theory. The results showed that although the two catalysts had similar active structures, the catalytic effects were significantly different. The Lewis acid center on the surface of γ‐Al2 O3 in the core‐shell catalyst is complementary to the classic Lewis acid AlCl3 through the spatial superposition effect.