Mechanism of disproportionation of methylchlorosilanes by ZSM-5(3T)@MIL-53(Al) core–shell catalyst

ABSTRACTDimethyldichlorosilane has been one of the most widely used monomers in the organic silicon industry chain, which can be synthesised through the methylchlorosilanes disproportionation reaction with the interchange of functional groups. In this research, the disproportionation mechanism catalysed by ZSM-5(3 T)@MIL-53(Al) and AlCl3/ZSM-5(3 T)@MIL-53(Al) core–shell catalysts were studied by using the hybrid functional method on the level of M06-2X/Def2-TZVP. The results showed that the two catalysts possessed different catalytic effect assigning to their different acidic active structures. The surface activity of ZSM-5(3 T)@MIL-53(Al) core–shell catalyst modified by AlCl3 transformed to Lewis acid center of Al–Cl bond with better disproportionation activity than before modification. Energy, frequency vibration and IRC calculations, bond level, ELF and LOL analyses were used to verify the reaction mechanism proposed in this manuscript.KEYWORDS: Methylchlorosilanecore–shell catalystLewis acidZSM-5 zeoliteMIL-53(Al) Disclosure statementNo potential conflict of interest was reported by the author(s).Data availability statementThe datasets generated during and/or analysed during the current study are not publicly available because it involves the completion of the national fund project, and the follow-up research will be further studied based on the above data. However, those are available from the corresponding author on reasonable request.Additional informationFundingThis work was supported by National Natural Science Foundation of China: [Grant Numbers 21872049 and 22162010]; Natural Science Foundation of Jiangxi Province: [Grant Numbers 20181BCD40004 and 20202BABL204026].