Organosilicon material is widely used because of its dual structure. Dimethyldichlorosilane is the largest and most versatile of organic silicon monomer. In this article, MP2/6-311+ +G (3df, 2pd) basis set has been used to calculate the reaction mechanism of disproportionation for producing dimethyldichlorosilane by catalysts AlCl3/ZSM-5 (3T, 4T, 6T). The results show that the activation energies (3T, 4T, 6T) of the ratedetermining step of the main reaction are: 100.3, 110.6 and 11341 kJ mol-1, respectively. The structure analysis,activation energy analysis and LOL analysis for different catalysts all show that the catalytic effect of 4T cluster AlCl3/ZSM-5 is the best.
Volume 134, 2022
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