IDEAS home Printed from https://ideas.repec.org/a/nat/natcom/v9y2018i1d10.1038_s41467-018-03892-8.html
   My bibliography  Save this article

Computer-aided discovery of a metal–organic framework with superior oxygen uptake

Author

Listed:
  • Peyman Z. Moghadam

    (University of Cambridge, Philippa Fawcett Drive)

  • Timur Islamoglu

    (Northwestern University)

  • Subhadip Goswami

    (Northwestern University)

  • Jason Exley

    (Micromeritics Instrument Corp. 4356 Communications Drive)

  • Marcus Fantham

    (University of Cambridge, Philippa Fawcett Drive)

  • Clemens F. Kaminski

    (University of Cambridge, Philippa Fawcett Drive)

  • Randall Q. Snurr

    (Northwestern University)

  • Omar K. Farha

    (Northwestern University
    Northwestern University
    Faculty of Science King Abdulaziz University)

  • David Fairen-Jimenez

    (University of Cambridge, Philippa Fawcett Drive)

Abstract

Current advances in materials science have resulted in the rapid emergence of thousands of functional adsorbent materials in recent years. This clearly creates multiple opportunities for their potential application, but it also creates the following challenge: how does one identify the most promising structures, among the thousands of possibilities, for a particular application? Here, we present a case of computer-aided material discovery, in which we complete the full cycle from computational screening of metal–organic framework materials for oxygen storage, to identification, synthesis and measurement of oxygen adsorption in the top-ranked structure. We introduce an interactive visualization concept to analyze over 1000 unique structure–property plots in five dimensions and delimit the relationships between structural properties and oxygen adsorption performance at different pressures for 2932 already-synthesized structures. We also report a world-record holding material for oxygen storage, UMCM-152, which delivers 22.5% more oxygen than the best known material to date, to the best of our knowledge.

Suggested Citation

  • Peyman Z. Moghadam & Timur Islamoglu & Subhadip Goswami & Jason Exley & Marcus Fantham & Clemens F. Kaminski & Randall Q. Snurr & Omar K. Farha & David Fairen-Jimenez, 2018. "Computer-aided discovery of a metal–organic framework with superior oxygen uptake," Nature Communications, Nature, vol. 9(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-03892-8
    DOI: 10.1038/s41467-018-03892-8
    as

    Download full text from publisher

    File URL: https://www.nature.com/articles/s41467-018-03892-8
    File Function: Abstract
    Download Restriction: no
    File URL: https://libkey.io/10.1038/s41467-018-03892-8?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    Citations

    Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
    as


    Cited by:

    1. Zeyu Liu & Youshi Lan & Jianfeng Jia & Yiyun Geng & Xiaobin Dai & Litang Yan & Tongyang Hu & Jing Chen & Krzysztof Matyjaszewski & Gang Ye, 2022. "Multi-scale computer-aided design and photo-controlled macromolecular synthesis boosting uranium harvesting from seawater," Nature Communications, Nature, vol. 13(1), pages 1-12, December.
    2. Laigang Hu & Wenhao Wu & Min Hu & Ling Jiang & Daohui Lin & Jian Wu & Kun Yang, 2024. "Double-walled Al-based MOF with large microporous specific surface area for trace benzene adsorption," Nature Communications, Nature, vol. 15(1), pages 1-8, December.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-03892-8. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.nature.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.