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DFT study on the disproportionation of methylchlorosilane catalyzed by AlCl3/4 T-ZSM-5@MIL-53(Al) core–shell catalyst

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Abstract

Dimethyldichlorosilane is one of the most widely used monomers in the organic silicon industry chain. In the preparation process, it can be obtained by exchanging functional groups through disproportionation reaction. In this research, the disproportionation mechanism catalyzed by 4 T-ZSM-5@MIL-53(Al) and AlCl3/4 T-ZSM-5@MIL-53(Al) core–shell catalysts was studied by using the density functional theory on the level of M06-2X/Def2-TZVP. The results showed that the two catalysts possessed different catalytic effects assigning to different acidic actives. The surface activity of 4 T-ZSM-5@MIL-53(Al) core–shell catalyst modified by AlCl3 became the Lewis acid center of Al–Cl bond, which had better disproportionation activity than that before modification. Energies, frequency vibrations and IRC calculations, bond orders, ELF, and LOL analyses can verify the reaction mechanism proposed in this research.

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Data availability

The datasets generated during and/or analyzed 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.

Code availability

Supported by the Gaussian software package of Professor Hong Sanguo.

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Funding

This work was supported by the National Natural Science Foundation of China (Nos. 22162010 and 21872049) and Natural Science Foundation of Jiangxi Province (20181BCD40004).

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Authors and Affiliations

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

    Wenyuan Xu, Hongkun Huang, Mengsha Shen, Junjie Fan, Yu Xu, Siqi Liu, Yan Wang, Xi Chen, Mengyin Liao & Shaoming Yang

  2. The Key Laboratory for Environment and Energy Catalysis of Jiangxi Province, The College of Chemistry, Nanchang University, Nanchang, 330013, China

    Rongbin Zhang

Authors
  1. Wenyuan Xu
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  2. Hongkun Huang
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Contributions

Wenyuan Xu: conceptualization, methodology, and funding acquisition. Hongkun Huang: validation, formal analysis, and writing—original draft. Mengsha Shen: visualization. Junjie Fan: investigation. Yu Xu: investigation. Siqi Liu: investigation. Yan Wang: figure enhancement. Xi Chen: data curation. Mengyin Liao: writing-review and editing. Shaoming Yang: project administration. Rongbin Zhang: funding acquisition and project administration.

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Correspondence to Wenyuan Xu.

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Xu, W., Huang, H., Shen, M. et al. DFT study on the disproportionation of methylchlorosilane catalyzed by AlCl3/4 T-ZSM-5@MIL-53(Al) core–shell catalyst. Struct Chem 34, 113–124 (2023). https://doi.org/10.1007/s11224-022-02037-4

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  • DOI: https://doi.org/10.1007/s11224-022-02037-4

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