Citation: Wen-yuan XU, Su-ying LI, Yan WANG, Yong-bing CHENG, Meng-sha SHEN, Lin HU, Zan-ru GUO, Meng-yin LIAO, Jia-xi PENG, Xi CHEN. Disproportionation Mechanism of Methylchlorosilanes Confinement Catalysis by MIL-53(Al)[J]. Chinese Journal of Inorganic Chemistry, ;2021, 37(4): 615-622. doi: 10.11862/CJIC.2021.072 shu

Disproportionation Mechanism of Methylchlorosilanes Confinement Catalysis by MIL-53(Al)

School of Materials Science and Engineering, East China Jiaotong University, Nanchang 330013, China

Corresponding author: Wen-yuan XU, xwyktz@163.com Jia-xi PENG, Xi CHEN,
Received Date: 28 July 2020
Revised Date: 27 January 2021

Figures(8)

Using B3LYP/6-311++G(3df, 2pd) method, the activity difference of three sites of MIL-53(Al) for the preparation of dimethyldichlorosilane was calculated. The change of reaction channels, energy, virtual modes of transition states, intrinsic response coordinates(IRC) and the distance between key atoms were discussed, and the same conclusion was drawn. The activation energy of the rate-determining-step in main reaction were 157.15, 155.31 and 123.44 kJ·mol^-1, and those in the side reaction were 206.48, 214.87 and 166.07 kJ·mol^-1, respectively. It can be seen that the order of catalytic activity of three sites was 3 > 1 > 2. The catalytic disproportionation activity of MIL-53(Al) is attributed to the Brønsted acid H on its catalytic center(Al—O—H). The difference in activity results from the difference in their coordination environment.
- MIL-53(Al),
- methylchlorosilane,
- DFT,
- disproportionation
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