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Mechanism on Redistribution Synthesis of Dichlorodimethylsilane by AlCl3/ZSM-5(3T)@γ-Al2O3 Core-shell Catalyst
  • +8
  • wenyuan xu,
  • Yongbing Cheng,
  • Yan Wang,
  • Suying Li,
  • Mengsha Shen,
  • Hongkun Huang,
  • Mengyin Liao,
  • Jiaxi Peng,
  • Shunmin Ding,
  • Xi Chen,
  • Shaoming Yang
wenyuan xu
East China Jiao Tong University
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Yongbing Cheng
East China Jiao Tong University
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Yan Wang
East China Jiao Tong University
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Suying Li
East China Jiao Tong University
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Mengsha Shen
East China Jiao Tong University
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Hongkun Huang
East China Jiao Tong University
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Mengyin Liao
East China Jiao Tong University
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Jiaxi Peng
East China Jiao Tong University
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Shunmin Ding
Nanchang University
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Xi Chen
East China Jiao Tong University
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Shaoming Yang
East China Jiao Tong University
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Abstract

The redistribution method plays an important role in addressing the issue of organosilicon by-product in the direct synthesis of dichlorodimethylsilane, and the redistribution mechanism is still a topic of debate. The redistribution by ZSM-5(3T)@γ-Al2O3 core-shell catalyst and post-modified AlCl3/ZSM-5(3T)@γ-Al2O3 catalyst was technically performed using the Density Functional Theory (DFT) at the level of B3LYP/6-311++G(3df,2pd). The result shows that No.1 active site of ZSM-5(3T)@γ-Al2O3 core-shell structure has a significant effect on the activity of the catalyst. Indicating that the active center involved in the reaction is H provided by Al-O-H bond, which is an obvious catalytic active center of Bronsted acid. Furthermore, post-modified AlCl3/ZSM-5(3T)@γ-Al2O3 catalyst is in more favor of redistribution reaction comparing with ZSM-5(3T)@γ-Al2O3 core-shell catalyst. It ascribes to the robust Lewis site of aluminum chloride favorable modification.