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.

Details

Title
Computer-aided discovery of a metal–organic framework with superior oxygen uptake
Author
Moghadam, Peyman Z 1 ; Islamoglu, Timur 2 ; Goswami, Subhadip 2 ; Exley, Jason 3 ; Fantham, Marcus 1 ; Kaminski, Clemens F 1   VIAFID ORCID Logo  ; Snurr, Randall Q 4 ; Farha, Omar K 5 ; Fairen-Jimenez, David 1   VIAFID ORCID Logo 

1  Department of Chemical Engineering & Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, UK 
2  Department of Chemistry, Northwestern University, Evanston, IL, USA 
3  Particulate Systems, Micromeritics Instrument Corp. 4356 Communications Drive, Norcross, GA, USA 
4  Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL, USA 
5  Department of Chemistry, Northwestern University, Evanston, IL, USA; Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL, USA; Department of Chemistry, Faculty of Science King Abdulaziz University, Jeddah, Saudi Arabia 
Pages
1-8
Publication year
2018
Publication date
Apr 2018
Publisher
Nature Publishing Group
e-ISSN
20411723
Source type
Scholarly Journal
Language of publication
English
DOI
https://doi.org/10.1038/s41467-018-03892-8
ProQuest document ID
2023993359
Copyright
© 2018. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.