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

Moghadam, Peyman Z.; Islamoglu, Timur; Goswami, Subhadip; Exley, Jason; Fantham, Marcus; Kaminski, Clemens F.; Snurr, Randall Q.; Farha, Omar K.; Fairen-Jimenez, David

doi:10.1038/s41467-018-03892-8

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

Journal Article · 10 April 2018 · Nature Communications

DOI: https://doi.org/10.1038/s41467-018-03892-8 · OSTI ID:1511700

Moghadam, Peyman Z. ^[1]; Islamoglu, Timur ^[2]; Goswami, Subhadip ^[2]; Exley, Jason ^[3]; Fantham, Marcus ^[4];

^[4]; Snurr, Randall Q. ^[2]; Farha, Omar K. ^[5];

^[4]

Univ. of Cambridge (United Kingdom); None
Northwestern Univ., Evanston, IL (United States)
Micromeritics Instrument Corp., Norcross, GA (United States)
Univ. of Cambridge (United Kingdom)
Northwestern Univ., Evanston, IL (United States); King Abdulaziz Univ., Jeddah (Saudi Arabia)

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.

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Research Organization:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: FG02-08ER15967

OSTI ID:: 1511700

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 9; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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