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Chabazite Architecture Dominates the Structure of SAPO-34’s Surface Methoxy Species

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Abstract

Four types of SAPO-34’s surface methoxy species (CH3-SAPO-34) structures have been studied by periodic density functional theory calculations. The most stable CH3-SAPO-34 structure is the methyl cation locating on the framework oxygen anion site O(z1), which is at the middle position of a cha composite building unit.

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Acknowledgements

We are grateful to the Dalian Institute of Chemical Physics Methanol to Olefins Program (Grant No. DICP DMTO201601).

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Authors and Affiliations

  1. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, People’s Republic of China

    Kailu Zang & Pei Feng

  2. University of Chinese Academy of Sciences, Beijing, 100049, People’s Republic of China

    Kailu Zang & Wenna Zhang

  3. National Engineering Laboratory for Methanol to Olefins, Dalian National Laboratory for Clean Energy, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, People’s Republic of China

    Wenna Zhang & Jindou Huang

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  1. Kailu Zang
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  2. Wenna Zhang
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Correspondence to Pei Feng.

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Supplementary Material

The supplementary material contains additional figures and tables, and the structure coordinates of HZ1 to HZ4 and SMS1 to SMS4.

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Zang, K., Zhang, W., Huang, J. et al. Chabazite Architecture Dominates the Structure of SAPO-34’s Surface Methoxy Species. Catal Lett 149, 2104–2109 (2019). https://doi.org/10.1007/s10562-019-02774-y

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  • DOI: https://doi.org/10.1007/s10562-019-02774-y

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