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

Published version
Peer-reviewed

Type

Article

Change log

Authors

Moghadam, Peyman Z 
Islamoglu, Timur 
Goswami, Subhadip 
Exley, Jason 
Fantham, Marcus 

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.

Description

Keywords

0303 Macromolecular and Materials Chemistry, 0306 Physical Chemistry (incl. Structural)

Journal Title

Nat Commun

Conference Name

Journal ISSN

2041-1723
2041-1723

Volume Title

9

Publisher

Springer Science and Business Media LLC
Sponsorship
Wellcome Trust (089703/Z/09/Z)
Biotechnology and Biological Sciences Research Council (BB/H023917/1)
Engineering and Physical Sciences Research Council (EP/H018301/1)
Medical Research Council (MR/K02292X/1)
Medical Research Council (G0902243)
Medical Research Council (MR/K015850/1)
Engineering and Physical Sciences Research Council (EP/L015889/1)
European Research Council (726380)