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

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

doi:10.1038/s41467-018-03892-8

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

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

135 Scopus citations

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.

Original language	English (US)
Article number	1378
Journal	Nature communications
Volume	9
Issue number	1
DOIs	https://doi.org/10.1038/s41467-018-03892-8
State	Published - Dec 1 2018

Funding

D.F.-J. thanks the Royal Society for funding through a University Research Fellowship and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (NanoMOFdeli), ERC-2016-COG 726380. R. Q. S. and O. K. F. acknowledge financial support from the U.S. Department of Energy (grant number DE-FG02–08ER15967). C. F. K. acknowledges funding from the UK Engineering and Physical Sciences Research Council, EPSRC (grants EP/L015889/1 and EP/H018301/ 1), the Wellcome Trust (grants 3–3249/Z/16/Z and 089703/Z/09/Z), the UK Medical Research Council, MRC (grants MR/K015850/1 and MR/K02292X/1), MedImmune, and Infinitus (China) Ltd. Computational work was supported by the Cambridge High Performance Computing Cluster, Darwin. We also thank Aurelia Li for useful discussions.

ASJC Scopus subject areas

General Physics and Astronomy
General Chemistry
General Biochemistry, Genetics and Molecular Biology

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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.",

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AU - Kaminski, Clemens F.

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

Abstract

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