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Excavating hidden adsorption sites in metal-organic frameworks using rational defect engineering

Author

Listed:
  • Sanggyu Chong

    (Korea Advanced Institute of Science and Technology (KAIST))

  • Günther Thiele

    (University of California Berkeley)

  • Jihan Kim

    (Korea Advanced Institute of Science and Technology (KAIST))

Abstract

Metal–organic frameworks are known to contain defects within their crystalline structures. Successful engineering of these defects can lead to modifications in material properties that can potentially improve the performance of many existing frameworks. Herein, we report the high-throughput computational screening of a large experimental metal–organic framework database to identify 13 frameworks that show significantly improved methane storage capacities with linker vacancy defects. The candidates are first identified by focusing on structures with methane-inaccessible pores blocked away from the main adsorption channels. Then, organic linkers of the candidate structures are judiciously replaced with appropriate modulators to emulate the presence of linker vacancies, resulting in the integration and utilization of the previously inaccessible pores. Grand canonical Monte Carlo simulations of defective candidate frameworks show significant enhancements in methane storage capacities, highlighting that rational defect engineering can be an effective method to significantly improve the performance of the existing metal–organic frameworks.

Suggested Citation

  • Sanggyu Chong & Günther Thiele & Jihan Kim, 2017. "Excavating hidden adsorption sites in metal-organic frameworks using rational defect engineering," Nature Communications, Nature, vol. 8(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:8:y:2017:i:1:d:10.1038_s41467-017-01478-4
    DOI: 10.1038/s41467-017-01478-4
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    Cited by:

    1. Wenlong Xu & Yuwei Zhang & Junjun Wang & Yixiu Xu & Li Bian & Qiang Ju & Yuemin Wang & Zhenlan Fang, 2022. "Defects engineering simultaneously enhances activity and recyclability of MOFs in selective hydrogenation of biomass," Nature Communications, Nature, vol. 13(1), pages 1-9, December.
    2. Nattapol Ma & Ryo Ohtani & Hung M. Le & Søren S. Sørensen & Ryuta Ishikawa & Satoshi Kawata & Sareeya Bureekaew & Soracha Kosasang & Yoshiyuki Kawazoe & Koji Ohara & Morten M. Smedskjaer & Satoshi Hor, 2022. "Exploration of glassy state in Prussian blue analogues," Nature Communications, Nature, vol. 13(1), pages 1-11, December.

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