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

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.

Authors:
 [1];  [2];  [2];  [3];  [1]; ORCiD logo [1];  [2];  [4]; ORCiD logo [1]
  1. Univ. of Cambridge (United Kingdom)
  2. Northwestern Univ., Evanston, IL (United States)
  3. Micromeritics Instrument Corp., Norcross, GA (United States)
  4. Northwestern Univ., Evanston, IL (United States); King Abdulaziz Univ., Jeddah (Saudi Arabia)
Publication Date:
Research Org.:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1511700
Grant/Contract Number:  
FG02-08ER15967
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Moghadam, Peyman Z., Islamoglu, Timur, Goswami, Subhadip, Exley, Jason, Fantham, Marcus, Kaminski, Clemens F., Snurr, Randall Q., Farha, Omar K., and Fairen-Jimenez, David. Computer-aided discovery of a metal–organic framework with superior oxygen uptake. United States: N. p., 2018. Web. doi:10.1038/s41467-018-03892-8.
Moghadam, Peyman Z., Islamoglu, Timur, Goswami, Subhadip, Exley, Jason, Fantham, Marcus, Kaminski, Clemens F., Snurr, Randall Q., Farha, Omar K., & Fairen-Jimenez, David. Computer-aided discovery of a metal–organic framework with superior oxygen uptake. United States. doi:10.1038/s41467-018-03892-8.
Moghadam, Peyman Z., Islamoglu, Timur, Goswami, Subhadip, Exley, Jason, Fantham, Marcus, Kaminski, Clemens F., Snurr, Randall Q., Farha, Omar K., and Fairen-Jimenez, David. Wed . "Computer-aided discovery of a metal–organic framework with superior oxygen uptake". United States. doi:10.1038/s41467-018-03892-8. https://www.osti.gov/servlets/purl/1511700.
@article{osti_1511700,
title = {Computer-aided discovery of a metal–organic framework with superior oxygen uptake},
author = {Moghadam, Peyman Z. and Islamoglu, Timur and Goswami, Subhadip and Exley, Jason and Fantham, Marcus and Kaminski, Clemens F. and Snurr, Randall Q. and Farha, Omar K. and Fairen-Jimenez, David},
abstractNote = {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.},
doi = {10.1038/s41467-018-03892-8},
journal = {Nature Communications},
number = 1,
volume = 9,
place = {United States},
year = {2018},
month = {4}
}

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