Abstract
Study on the redistribution mechanism of preparing dichlorodimethylsilane (M2) by the ZnCl2/MIL-53(Al) catalyst (configurations a and b) was performed by using the density functional theory (DFT) method. The redistribution mechanism was confirmed by the intrinsic reaction coordinates (IRC) method, vibrational analysis of the transition states, and related qualitative analysis of the bond orders, electronic localization function (ELF) and localized orbital locator (LOL). The results showed that the ZnCl2/MIL-53(Al) catalysts (configurations a and b) were in favor of the redistribution reaction and activation energies of the rate determining steps (RDSs) in the main reaction were 115 and 88 kJ·mol−1, respectively. As compared to the activation energies of the ZnCl2 and MIL-53(Al) catalysts, the ZnCl2/MIL-53(Al) catalyst (configuration b) possesses the better catalytic activity. It is suggested that post-modified with Lewis acid plays a vital role on the redistribution synthesis.
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