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The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study

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Abstract

The effect of support acidity on the cross-metathesis of ethylene and 2-butylene to propylene over heterogeneous Mo/HBeta catalyst was studied by density functional theory (DFT) calculations. The zeolite acidity was mimicked by changing the terminating Si–H bond lengths. Both of the initiating formation and propagating processes of Mo-carbene were investigated. It is found that there is a correlation between the zeolite acidity and the activation barrier. The influence of acidity on the initial Mo-carbene formation process is greater than that on the next process catalyzed by this active site. Theoretical calculations reveal that the heterogeneous catalyst with more acidic support could have better olefin metathesis activities, which is consistent with the experimental findings in the literature.

Graphical Abstract

DFT calculations indicate that the olefin metathesis could occur much easier on heterogeneous catalyst with more acidic support.

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Acknowledgments

We gratefully acknowledge the financial support of the National Natural Science Foundation of China (Grants 20403017 and 20873140) and the Ministry of Science and Technology of China through the National Key Project of Fundamental Research (Grant No. 2009CB623507).

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Authors and Affiliations

  1. State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian, 116023, China

    Xin Li, Jing Guan, Xiuwen Han, Weiping Zhang & Xinhe Bao

  2. Graduate University of Chinese Academy of Sciences, Beijing, 100049, China

    Xin Li

  3. State Key Laboratory of Nuclear Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan, 430071, China

    Anmin Zheng

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  1. Xin Li
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  2. Anmin Zheng
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  3. Jing Guan
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  4. Xiuwen Han
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  5. Weiping Zhang
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  6. Xinhe Bao
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Correspondence to Weiping Zhang or Xinhe Bao.

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Li, X., Zheng, A., Guan, J. et al. The Effect of Support Acidity on Olefin Metathesis over Heterogeneous Mo/HBeta Catalyst: A DFT Study. Catal Lett 138, 116–123 (2010). https://doi.org/10.1007/s10562-010-0382-4

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  • DOI: https://doi.org/10.1007/s10562-010-0382-4

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