skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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)
OSTI Identifier:
1511700
Grant/Contract Number:  
FG02-08ER15967
Resource Type:
Journal Article: 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},
issn = {2041-1723},
number = 1,
volume = 9,
place = {United States},
year = {2018},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 35 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Chemiresistive Sensor Arrays from Conductive 2D Metal–Organic Frameworks
journal, October 2015

  • Campbell, Michael G.; Liu, Sophie F.; Swager, Timothy M.
  • Journal of the American Chemical Society, Vol. 137, Issue 43
  • DOI: 10.1021/jacs.5b09600

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
journal, February 2015


Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage
journal, January 2016

  • Gómez-Gualdrón, Diego A.; Colón, Yamil J.; Zhang, Xu
  • Energy & Environmental Science, Vol. 9, Issue 10
  • DOI: 10.1039/C6EE02104B

The materials genome in action: identifying the performance limits for methane storage
journal, January 2015

  • Simon, Cory M.; Kim, Jihan; Gomez-Gualdron, Diego A.
  • Energy & Environmental Science, Vol. 8, Issue 4
  • DOI: 10.1039/C4EE03515A

Applications of metal–organic frameworks in heterogeneous supramolecular catalysis
journal, January 2014

  • Liu, Jiewei; Chen, Lianfen; Cui, Hao
  • Chemical Society Reviews, Vol. 43, Issue 16, p. 6011-6061
  • DOI: 10.1039/C4CS00094C

High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature
journal, March 2014

  • Colón, Yamil J.; Fairen-Jimenez, David; Wilmer, Christopher E.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 10
  • DOI: 10.1021/jp4122326

Structure–property relationships of porous materials for carbon dioxide separation and capture
journal, January 2012

  • Wilmer, Christopher E.; Farha, Omar K.; Bae, Youn-Sang
  • Energy & Environmental Science, Vol. 5, Issue 12, p. 9849-9856
  • DOI: 10.1039/c2ee23201d

Adsorption of Oxygen on Superactivated Carbon
journal, May 2005

  • Zhou, Yaping; Wei, Liufang; Yang, Jun
  • Journal of Chemical & Engineering Data, Vol. 50, Issue 3
  • DOI: 10.1021/je050036c

Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future
journal, March 2017


Hybrid porous solids past, present, future
journal, January 2008

  • Férey, Gérard
  • Chem. Soc. Rev., Vol. 37, Issue 1, p. 191-214
  • DOI: 10.1039/B618320B

Metal–Organic Frameworks for Air Purification of Toxic Chemicals
journal, April 2014

  • DeCoste, Jared B.; Peterson, Gregory W.
  • Chemical Reviews, Vol. 114, Issue 11
  • DOI: 10.1021/cr4006473

Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage
journal, March 2017


Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals
journal, October 2014

  • Chung, Yongchul G.; Camp, Jeffrey; Haranczyk, Maciej
  • Chemistry of Materials, Vol. 26, Issue 21
  • DOI: 10.1021/cm502594j

A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks
journal, January 2016


Destruction of chemical warfare agents using metal–organic frameworks
journal, March 2015

  • Mondloch, Joseph E.; Katz, Michael J.; Isley III, William C.
  • Nature Materials, Vol. 14, Issue 5
  • DOI: 10.1038/nmat4238

Efficient identification of hydrophobic MOFs: application in the capture of toxic industrial chemicals
journal, January 2016

  • Moghadam, Peyman Z.; Fairen-Jimenez, David; Snurr, Randall Q.
  • Journal of Materials Chemistry A, Vol. 4, Issue 2
  • DOI: 10.1039/C5TA06472D

Adsorption and molecular siting of CO 2 , water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation
journal, January 2017

  • Moghadam, Peyman Z.; Ivy, Joshua F.; Arvapally, Ravi K.
  • Chemical Science, Vol. 8, Issue 5
  • DOI: 10.1039/C7SC00278E

Metal–organic framework nanosheets in polymer composite materials for gas separation
journal, November 2014

  • Rodenas, Tania; Luz, Ignacio; Prieto, Gonzalo
  • Nature Materials, Vol. 14, Issue 1
  • DOI: 10.1038/nmat4113

MOF Crystal Chemistry Paving the Way to Gas Storage Needs: Aluminum-Based soc -MOF for CH 4 , O 2 , and CO 2 Storage
journal, October 2015

  • Alezi, Dalal; Belmabkhout, Youssef; Suyetin, Mikhail
  • Journal of the American Chemical Society, Vol. 137, Issue 41
  • DOI: 10.1021/jacs.5b07053

Metal-Organic Frameworks for Oxygen Storage
journal, October 2014

  • DeCoste, Jared B.; Weston, Mitchell H.; Fuller, Patrick E.
  • Angewandte Chemie International Edition, Vol. 53, Issue 51
  • DOI: 10.1002/anie.201408464

High pressure excess isotherms for adsorption of oxygen and argon in a carbon molecular sieve
journal, August 2014


Metal–Organic Framework Materials as Chemical Sensors
journal, September 2011

  • Kreno, Lauren E.; Leong, Kirsty; Farha, Omar K.
  • Chemical Reviews, Vol. 112, Issue 2, p. 1105-1125
  • DOI: 10.1021/cr200324t

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
journal, March 2015

  • McDonald, Thomas M.; Mason, Jarad A.; Kong, Xueqian
  • Nature, Vol. 519, Issue 7543
  • DOI: 10.1038/nature14327

Linker-Directed Vertex Desymmetrization for the Production of Coordination Polymers with High Porosity
journal, October 2010

  • Schnobrich, Jennifer K.; Lebel, Olivier; Cychosz, Katie A.
  • Journal of the American Chemical Society, Vol. 132, Issue 39
  • DOI: 10.1021/ja107423k

Coupled synthesis and self-assembly of nanoparticles to give structures with controlled organization
journal, November 1999

  • Li, Mei; Schnablegger, Heimo; Mann, Stephen
  • Nature, Vol. 402, Issue 6760
  • DOI: 10.1038/46509

Methane storage in flexible metal–organic frameworks with intrinsic thermal management
journal, October 2015

  • Mason, Jarad A.; Oktawiec, Julia; Taylor, Mercedes K.
  • Nature, Vol. 527, Issue 7578
  • DOI: 10.1038/nature15732

Large-scale screening of hypothetical metal–organic frameworks
journal, November 2011

  • Wilmer, Christopher E.; Leaf, Michael; Lee, Chang Yeon
  • Nature Chemistry, Vol. 4, Issue 2, p. 83-89
  • DOI: 10.1038/nchem.1192

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis
journal, January 2016

  • Witman, Matthew; Ling, Sanliang; Anderson, Samantha
  • Chemical Science, Vol. 7, Issue 9
  • DOI: 10.1039/C6SC01477A

Selective gas adsorption and separation in metal–organic frameworks
journal, January 2009

  • Li, Jian-Rong; Kuppler, Ryan J.; Zhou, Hong-Cai
  • Chemical Society Reviews, Vol. 38, Issue 5, p. 1477-1504
  • DOI: 10.1039/b802426j

Metal-organic frameworks as biosensors for luminescence-based detection and imaging
journal, August 2016

  • Miller, Sophie E.; Teplensky, Michelle H.; Moghadam, Peyman Z.
  • Interface Focus, Vol. 6, Issue 4
  • DOI: 10.1098/rsfs.2016.0027

Metal–organic framework with optimally selective xenon adsorption and separation
journal, June 2016

  • Banerjee, Debasis; Simon, Cory M.; Plonka, Anna M.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms11831

A sol–gel monolithic metal–organic framework with enhanced methane uptake
journal, December 2017

  • Tian, Tian; Zeng, Zhixin; Vulpe, Diana
  • Nature Materials, Vol. 17, Issue 2
  • DOI: 10.1038/nmat5050

Metal–organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents
journal, January 2017

  • Bobbitt, N. Scott; Mendonca, Matthew L.; Howarth, Ashlee J.
  • Chemical Society Reviews, Vol. 46, Issue 11
  • DOI: 10.1039/C7CS00108H

Gram-scale, high-yield synthesis of a robust metal–organic framework for storing methane and other gases
journal, January 2013

  • Wilmer, Christopher E.; Farha, Omar K.; Yildirim, Taner
  • Energy & Environmental Science, Vol. 6, Issue 4
  • DOI: 10.1039/c3ee24506c

Soft porous crystals
journal, November 2009

  • Horike, Satoshi; Shimomura, Satoru; Kitagawa, Susumu
  • Nature Chemistry, Vol. 1, Issue 9, p. 695-704
  • DOI: 10.1038/nchem.444

    Works referencing / citing this record:

    Schalten in Metall‐organischen Gerüsten
    journal, December 2019


    Schalten in Metall‐organischen Gerüsten
    journal, December 2019


    Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework
    journal, June 2020