TY - JOUR
T1 - Computer-aided discovery of a metal-organic framework with superior oxygen uptake
AU - Moghadam, Peyman Z.
AU - Islamoglu, Timur
AU - Goswami, Subhadip
AU - Exley, Jason
AU - Fantham, Marcus
AU - Kaminski, Clemens F.
AU - Snurr, Randall Q.
AU - Farha, Omar K.
AU - Fairen-Jimenez, David
N1 - Funding Information:
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.
Publisher Copyright:
© 2018 The Author(s).
PY - 2018/12/1
Y1 - 2018/12/1
N2 - 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.
AB - 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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U2 - 10.1038/s41467-018-03892-8
DO - 10.1038/s41467-018-03892-8
M3 - Article
C2 - 29643387
AN - SCOPUS:85045388660
SN - 2041-1723
VL - 9
JO - Nature Communications
JF - Nature Communications
IS - 1
M1 - 1378
ER -