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

Chung, Yongchul G.; Camp, Jeffrey; Haranczyk, Maciej; Sikora, Benjamin J.; Bury, Wojciech; Krungleviciute, Vaiva; Yildirim, Taner; Farha, Omar K.; Sholl, David S.; Snurr, Randall Q.

doi:10.1021/cm502594j

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

Journal Article · Sat Oct 04 00:00:00 EDT 2014 · Chemistry of Materials

DOI:https://doi.org/10.1021/cm502594j· OSTI ID:1477221

Chung, Yongchul G. ^[1]; Camp, Jeffrey ^[2]; Haranczyk, Maciej ^[3]; Sikora, Benjamin J. ^[1]; Bury, Wojciech ^[4]; Krungleviciute, Vaiva ^[5]; Yildirim, Taner ^[5]; Farha, Omar K. ^[6]; Sholl, David S. ^[2]; Snurr, Randall Q. ^[1]

Northwestern Univ., Evanston, IL (United States). Department of Chemical and Biological Engineering
Georgia Inst. of Technology, Atlanta, GA (United States). School of Chemical & Biomolecular Engineering
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division
Northwestern Univ., Evanston, IL (United States). Department of Chemistry; Warsaw University of Technology (Poland). Warsaw University of Technology
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). NIST Center for Neutron Research; Univ. of Pennsylvania, Philadelphia, PA (United States). Department of Materials Science and Engineering
Northwestern Univ., Evanston, IL (United States). Department of Chemistry; King Abdulaziz Univ., Jeddah (Saudi Arabia). Department of Chemistry, Faculty of Science

We report that experimentally refined crystal structures for metal-organic frameworks (MOFs) often include solvent molecules and partially occupied or disordered atoms. This creates a major impediment to applying high-throughput computational screening to MOFs. To address this problem, we have constructed a database of MOF structures that are derived from experimental data but are immediately suitable for molecular simulations. The Computation-Ready, Experimental (CoRE) MOF database contains over 4,700 porous structures with publically available atomic coordinates. Important physical and chemical properties including the surface area and pore dimensions are reported for these structures. To demonstrate the utility of the database, we performed grand canonical Monte Carlo simulations of methane adsorption on all structures in the CoRE MOF database. Lastly, we investigated the structural properties of the CoRE MOFs that govern methane storage capacity and found that these relationships agree well with those derived recently from a large database of hypothetical MOFs.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Contributing Organization:: Quest high-performance computing facility at Northwestern University; Northwestern University Information Technology

Grant/Contract Number:: FG02-12ER16362; SC0008688

OSTI ID:: 1477221

Journal Information:: Chemistry of Materials, Vol. 26, Issue 21; Related Information: Chung, Y. G., Camp, J., Haranczyk, M., Sikora, B. J., Bury, W., Krungleviciute, V., ... & Snurr, R. Q. (2014). Supplementary Material for Computation-ready, experimental metal–organic frameworks: A tool to enable high-throughput screening of nanoporous crystals Table S1-12. Chemistry of Materials, 26(21), 6185-6192.;Chung, Y. G., Camp, J., Haranczyk, M., Sikora, B. J., Bury, W., Krungleviciute, V., ... & Snurr, R. Q. (2014). Supplementary Material for Computation-ready, experimental metal–organic frameworks: A tool to enable high-throughput screening of nanoporous crystals Section S1-6. Chemistry of Materials, 26(21), 6185-6192.;; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 422 works

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References (35)

Metal–Organic Frameworks for Separations Li, Jian-Rong; Sculley, Julian; Zhou, Hong-Cai Chemical Reviews, Vol. 112, Issue 2, p. 869-932 https://doi.org/10.1021/cr200190s	journal	September 2011
Metal–Organic Framework Materials as Chemical Sensors Kreno, Lauren E.; Leong, Kirsty; Farha, Omar K. Chemical Reviews, Vol. 112, Issue 2, p. 1105-1125 https://doi.org/10.1021/cr200324t	journal	September 2011
Frameworks for Extended Solids: Geometrical Design Principles O'Keeffe, M.; Eddaoudi, M.; Li, Hailian Journal of Solid State Chemistry, Vol. 152, Issue 1, p. 3-20 https://doi.org/10.1006/jssc.2000.8723	journal	June 2000
The Chemistry and Applications of Metal-Organic Frameworks Furukawa, H.; Cordova, K. E.; O'Keeffe, M. Science, Vol. 341, Issue 6149, p. 1230444-1230444 https://doi.org/10.1126/science.1230444	journal	August 2013
High-throughput computational screening of metal–organic frameworks Colón, Yamil J.; Snurr, Randall Q. Chem. Soc. Rev., Vol. 43, Issue 16 https://doi.org/10.1039/C4CS00070F	journal	January 2014
The Cambridge Structural Database: a quarter of a million crystal structures and rising Allen, Frank H. Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102003890	journal	May 2002
Efficient Calculation of Diffusion Limitations in Metal Organic Framework Materials: A Tool for Identifying Materials for Kinetic Separations Haldoupis, Emmanuel; Nair, Sankar; Sholl, David S. Journal of the American Chemical Society, Vol. 132, Issue 21 https://doi.org/10.1021/ja1023699	journal	June 2010
Identification of Metal–Organic Framework Materials for Adsorption Separation of Rare Gases: Applicability of Ideal Adsorbed Solution Theory (IAST) and Effects of Inaccessible Framework Regions Van Heest, Timothy; Teich-McGoldrick, Stephanie L.; Greathouse, Jeffery A. The Journal of Physical Chemistry C, Vol. 116, Issue 24, p. 13183-13195 https://doi.org/10.1021/jp302808j	journal	June 2012
Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials Watanabe, Taku; Sholl, David S. Langmuir, Vol. 28, Issue 40 https://doi.org/10.1021/la301915s	journal	July 2012
Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs Goldsmith, Jacob; Wong-Foy, Antek G.; Cafarella, Michael J. Chemistry of Materials, Vol. 25, Issue 16 https://doi.org/10.1021/cm401978e	journal	August 2013
Large-scale screening of hypothetical metal–organic frameworks Wilmer, Christopher E.; Leaf, Michael; Lee, Chang Yeon Nature Chemistry, Vol. 4, Issue 2, p. 83-89 https://doi.org/10.1038/nchem.1192	journal	November 2011
Exploring the Limits of Methane Storage and Delivery in Nanoporous Materials Gómez-Gualdrón, Diego A.; Wilmer, Christopher E.; Farha, Omar K. The Journal of Physical Chemistry C, Vol. 118, Issue 13 https://doi.org/10.1021/jp502359q	journal	March 2014
Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials Willems, Thomas F.; Rycroft, Chris H.; Kazi, Michaeel Microporous and Mesoporous Materials, Vol. 149, Issue 1 https://doi.org/10.1016/j.micromeso.2011.08.020	journal	February 2012
An Isoreticular Series of Metal-Organic Frameworks with Dendritic Hexacarboxylate Ligands and Exceptionally High Gas-Uptake Capacity Yuan, Daqiang; Zhao, Dan; Sun, Daofeng Angewandte Chemie International Edition, Vol. 49, Issue 31, p. 5357-5361 https://doi.org/10.1002/anie.201001009	journal	June 2010
An object-oriented scripting interface to a legacy electronic structure code Bahn, S. R.; Jacobsen, K. W. Computing in Science & Engineering, Vol. 4, Issue 3 https://doi.org/10.1109/5992.998641	journal	January 2002
Covalent radii revisited Cordero, Beatriz; Gómez, Verónica; Platero-Prats, Ana E. Dalton Transactions, Issue 21 https://doi.org/10.1039/b801115j	journal	January 2008
Structure, Hydrogen Storage, and Luminescence Properties of Three 3D Metal−Organic Frameworks with NbO and PtS Topologies Xue, Ming; Zhu, Guangshan; Li, Yangxue Crystal Growth & Design, Vol. 8, Issue 7 https://doi.org/10.1021/cg8001114	journal	June 2008
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
High accuracy geometric analysis of crystalline porous materials Pinheiro, Marielle; Martin, Richard L.; Rycroft, Chris H. CrystEngComm, Vol. 15, Issue 37 https://doi.org/10.1039/c3ce41057a	journal	January 2013
Evaluation of the BET Method for Determining Surface Areas of MOFs and Zeolites that Contain Ultra-Micropores Bae, Youn-Sang; Yazaydın, A. Özgür; Snurr, Randall Q. Langmuir, Vol. 26, Issue 8 https://doi.org/10.1021/la100449z	journal	April 2010
Nanocluster analysis of intermetallic structures with the program package TOPOS Blatov, V. A. Structural Chemistry, Vol. 23, Issue 4 https://doi.org/10.1007/s11224-012-0013-3	journal	May 2012
Underlying nets in three-periodic coordination polymers: topology, taxonomy and prediction from a computer-aided analysis of the Cambridge Structural Database Alexandrov, E. V.; Blatov, V. A.; Kochetkov, A. V. CrystEngComm, Vol. 13, Issue 12 https://doi.org/10.1039/c0ce00636j	journal	January 2011
Textural properties of a large collection of computationally constructed MOFs and zeolites Sikora, Benjamin J.; Winnegar, Randy; Proserpio, Davide M. Microporous and Mesoporous Materials, Vol. 186 https://doi.org/10.1016/j.micromeso.2013.11.041	journal	March 2014
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
Coordination Copolymerization Mediated by Zn ₄ O(CO ₂ R) ₆ Metal Clusters: a Balancing Act between Statistics and Geometry Koh, Kyoungmoo; Wong-Foy, Antek G.; Matzger, Adam J. Journal of the American Chemical Society, Vol. 132, Issue 42 https://doi.org/10.1021/ja1065009	journal	October 2010
Ultrahigh Porosity in Metal-Organic Frameworks Furukawa, H.; Ko, N.; Go, Y. B. Science, Vol. 329, Issue 5990, p. 424-428 https://doi.org/10.1126/science.1192160	journal	July 2010
De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities Farha, Omar K.; Özgür Yazaydın, A.; Eryazici, Ibrahim Nature Chemistry, Vol. 2, Issue 11, p. 944-948 https://doi.org/10.1038/nchem.834	journal	September 2010
Metal–Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit? Farha, Omar K.; Eryazici, Ibrahim; Jeong, Nak Cheon Journal of the American Chemical Society, Vol. 134, Issue 36, p. 15016-15021 https://doi.org/10.1021/ja3055639	journal	August 2012
Inclusion of Thiazyl Radicals in Porous Crystalline Materials Potts, Storm V.; Barbour, Leonard J.; Haynes, Delia A. Journal of the American Chemical Society, Vol. 133, Issue 33 https://doi.org/10.1021/ja204548d	journal	August 2011
A Chromium Terephthalate-Based Solid with Unusually Large Pore Volumes and Surface Area Ferey, G.; Mellot-Draznieks, C.; Serre, C. Science, Vol. 309, Issue 5743, p. 2040-2042 https://doi.org/10.1126/science.1116275	journal	September 2005
Activation of metal–organic framework materials Mondloch, Joseph E.; Karagiaridi, Olga; Farha, Omar K. CrystEngComm, Vol. 15, Issue 45 https://doi.org/10.1039/c3ce41232f	journal	January 2013
Impact of Preparation and Handling on the Hydrogen Storage Properties of Zn₄O(1,4-benzenedicarboxylate)₃ (MOF-5) Kaye, Steven S.; Dailly, Anne; Yaghi, Omar M. Journal of the American Chemical Society, Vol. 129, Issue 46, p. 14176-14177 https://doi.org/10.1021/ja076877g	journal	November 2007
Large-Pore Apertures in a Series of Metal-Organic Frameworks Deng, H.; Grunder, S.; Cordova, K. E. Science, Vol. 336, Issue 6084, p. 1018-1023 https://doi.org/10.1126/science.1220131	journal	May 2012
Isoreticular Expansion of Metal–Organic Frameworks with Triangular and Square Building Units and the Lowest Calculated Density for Porous Crystals Furukawa, Hiroyasu; Go, Yong Bok; Ko, Nakeun Inorganic Chemistry, Vol. 50, Issue 18, p. 9147-9152 https://doi.org/10.1021/ic201376t	journal	September 2011
Introduction of cavities up to 4 nm into a hierarchically-assembled metal–organic framework using an angular, tetratopic ligand Zhuang, Wenjuan; Ma, Shengqian; Wang, Xi-Sen Chemical Communications, Vol. 46, Issue 29 https://doi.org/10.1039/c0cc00779j	journal	January 2010

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Materials genomics methods for high-throughput construction of COFs and targeted synthesis Lan, Youshi; Han, Xianghao; Tong, Minman Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-07720-x	journal	December 2018
Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites Gopalan, Arun; Bucior, Benjamin J.; Bobbitt, N. Scott Molecular Physics, Vol. 117, Issue 23-24 https://doi.org/10.1080/00268976.2019.1658910	journal	August 2019
iRASPA: GPU-accelerated visualization software for materials scientists Dubbeldam, David; Calero, Sofía; Vlugt, Thijs J. H. Molecular Simulation, Vol. 44, Issue 8 https://doi.org/10.1080/08927022.2018.1426855	journal	January 2018
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Ab Initio Evaluation of Henry Coefficients Using Importance Sampling Vandenbrande, Steven; Waroquier, Michel; Van Speybroeck, Veronique Journal of Chemical Theory and Computation, Vol. 14, Issue 12 https://doi.org/10.1021/acs.jctc.8b00892	journal	October 2018
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Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks Ongari, Daniele; Tiana, Davide; Stoneburner, Samuel J. The Journal of Physical Chemistry C, Vol. 121, Issue 28 https://doi.org/10.1021/acs.jpcc.7b02302	journal	July 2017
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks Boyd, Peter G.; Moosavi, Seyed Mohamad; Witman, Matthew The Journal of Physical Chemistry Letters, Vol. 8, Issue 2 https://doi.org/10.1021/acs.jpclett.6b02532	journal	January 2017
Accurate Characterization of the Pore Volume in Microporous Crystalline Materials Ongari, Daniele; Boyd, Peter G.; Barthel, Senja Langmuir, Vol. 33, Issue 51 https://doi.org/10.1021/acs.langmuir.7b01682	journal	July 2017
Database for CO ₂ Separation Performances of MOFs Based on Computational Materials Screening Altintas, Cigdem; Avci, Gokay; Daglar, Hilal ACS Applied Materials & Interfaces, Vol. 10, Issue 20 https://doi.org/10.1021/acsami.8b04600	journal	May 2018
In Silico Screening of Metal–Organic Frameworks for Adsorption-Driven Heat Pumps and Chillers Erdős, Máté; de Lange, Martijn F.; Kapteijn, Freek ACS Applied Materials & Interfaces, Vol. 10, Issue 32 https://doi.org/10.1021/acsami.8b09343	journal	July 2018
Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks Ongari, Daniele; Yakutovich, Aliaksandr V.; Talirz, Leopold ACS Central Science, Vol. 5, Issue 10 https://doi.org/10.1021/acscentsci.9b00619	journal	September 2019
Excavating hidden adsorption sites in metal-organic frameworks using rational defect engineering Chong, Sanggyu; Thiele, Günther; Kim, Jihan Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-01478-4	journal	November 2017
Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage Thornton, Aw; Simon, Cm; Kim, J. La Trobe https://doi.org/10.26181/22656241	text	January 2023
Computational Screening of MOFs for Acetylene Separation Nemati Vesali Azar, Ayda; Keskin, Seda Frontiers in Chemistry, Vol. 6 https://doi.org/10.3389/fchem.2018.00036	journal	February 2018
Genetic Algorithm Design of MOF-based Gas Sensor Arrays for CO2-in-Air Sensing Day, Brian A.; Wilmer, Christopher E. Sensors, Vol. 20, Issue 3 https://doi.org/10.3390/s20030924	journal	February 2020

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