Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications
Abstract
Metal-organic frameworks (MOFs) are promising materials for a range of energy and environmental applications. Here we describe in detail a computational algorithm and code to generate MOFs based on edge-transitive topological nets for subsequent evaluation via molecular simulation. This algorithm has been previously used by us to construct and evaluate 13 512 MOFs of 41 different topologies for cryo-adsorbed hydrogen storage. Grand canonical Monte Carlo simulations are used here to evaluate the 13 512 structures for the storage of gaseous fuels such as hydrogen and methane and nondistillative separation of xenon/krypton mixtures at various operating conditions. MOF performance for both gaseous fuel storage and xenon/krypton separation is influenced by topology. In conclusion, simulation data suggest that gaseous fuel storage performance is topology-dependent due to MOF properties such as void fraction and surface area combining differently in different topologies, whereas xenon/krypton separation performance is topology-dependent due to how topology constrains the pore size distribution.
- Authors:
-
[3]
- Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
- Northwestern Univ., Evanston, IL (United States); Colorado School of Mines, Golden, CO (United States)
- Northwestern Univ., Evanston, IL (United States)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- National Science Foundation (NSF); USDOE
- OSTI Identifier:
- 1417843
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Crystal Growth and Design
- Additional Journal Information:
- Journal Volume: 17; Journal Issue: 11; Journal ID: ISSN 1528-7483
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Colon, Yamil J., Gomez-Gualdron, Diego A., and Snurr, Randall Q. Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications. United States: N. p., 2017.
Web. doi:10.1021/acs.cgd.7b00848.
Colon, Yamil J., Gomez-Gualdron, Diego A., & Snurr, Randall Q. Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications. United States. https://doi.org/10.1021/acs.cgd.7b00848
Colon, Yamil J., Gomez-Gualdron, Diego A., and Snurr, Randall Q. Mon .
"Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications". United States. https://doi.org/10.1021/acs.cgd.7b00848. https://www.osti.gov/servlets/purl/1417843.
@article{osti_1417843,
title = {Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications},
author = {Colon, Yamil J. and Gomez-Gualdron, Diego A. and Snurr, Randall Q.},
abstractNote = {Metal-organic frameworks (MOFs) are promising materials for a range of energy and environmental applications. Here we describe in detail a computational algorithm and code to generate MOFs based on edge-transitive topological nets for subsequent evaluation via molecular simulation. This algorithm has been previously used by us to construct and evaluate 13 512 MOFs of 41 different topologies for cryo-adsorbed hydrogen storage. Grand canonical Monte Carlo simulations are used here to evaluate the 13 512 structures for the storage of gaseous fuels such as hydrogen and methane and nondistillative separation of xenon/krypton mixtures at various operating conditions. MOF performance for both gaseous fuel storage and xenon/krypton separation is influenced by topology. In conclusion, simulation data suggest that gaseous fuel storage performance is topology-dependent due to MOF properties such as void fraction and surface area combining differently in different topologies, whereas xenon/krypton separation performance is topology-dependent due to how topology constrains the pore size distribution.},
doi = {10.1021/acs.cgd.7b00848},
journal = {Crystal Growth and Design},
number = 11,
volume = 17,
place = {United States},
year = {Mon Sep 11 00:00:00 EDT 2017},
month = {Mon Sep 11 00:00:00 EDT 2017}
}
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Works referenced in this record:
Hydrogen storage in metal–organic frameworks
journal, January 2009
- Murray, Leslie J.; Dincă, Mircea; Long, Jeffrey R.
- Chemical Society Reviews, Vol. 38, Issue 5, p. 1294-1314
The current status of hydrogen storage in metal–organic frameworks—updated
journal, January 2011
- Sculley, Julian; Yuan, Daqiang; Zhou, Hong-Cai
- Energy & Environmental Science, Vol. 4, Issue 8
Thermodynamic analysis of Xe/Kr selectivity in over 137 000 hypothetical metal–organic frameworks
journal, January 2012
- Sikora, Benjamin J.; Wilmer, Christopher E.; Greenfield, Michael L.
- Chemical Science, Vol. 3, Issue 7
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
What Are the Best Materials To Separate a Xenon/Krypton Mixture?
journal, June 2015
- Simon, Cory M.; Mercado, Rocio; Schnell, Sondre K.
- Chemistry of Materials, Vol. 27, Issue 12
Metal-Organic Frameworks: Opportunities for Catalysis
journal, September 2009
- Farrusseng, David; Aguado, Sonia; Pinel, Catherine
- Angewandte Chemie International Edition, Vol. 48, Issue 41
Enantioselective catalysis with homochiral metal–organic frameworks
journal, January 2009
- Ma, Liqing; Abney, Carter; Lin, Wenbin
- Chemical Society Reviews, Vol. 38, Issue 5, p. 1248-1256
Metal–organic framework materials as catalysts
journal, January 2009
- Lee, JeongYong; Farha, Omar K.; Roberts, John
- Chemical Society Reviews, Vol. 38, Issue 5, p. 1450-1459
Active-Site-Accessible, Porphyrinic Metal−Organic Framework Materials
journal, April 2011
- Farha, Omar K.; Shultz, Abraham M.; Sarjeant, Amy A.
- Journal of the American Chemical Society, Vol. 133, Issue 15
Mapping of Functional Groups in Metal-Organic Frameworks
journal, July 2013
- Kong, X.; Deng, H.; Yan, F.
- Science, Vol. 341, Issue 6148, p. 882-885
Reticular synthesis and the design of new materials
journal, June 2003
- Yaghi, Omar M.; O'Keeffe, Michael; Ockwig, Nathan W.
- Nature, Vol. 423, Issue 6941, p. 705-714
Tailoring the Pore Size and Functionality of UiO-Type Metal–Organic Frameworks for Optimal Nerve Agent Destruction
journal, October 2015
- Peterson, Gregory W.; Moon, Su-Young; Wagner, George W.
- Inorganic Chemistry, Vol. 54, Issue 20
Modular Chemistry: Secondary Building Units as a Basis for the Design of Highly Porous and Robust Metal−Organic Carboxylate Frameworks
journal, April 2001
- Eddaoudi, Mohamed; Moler, David B.; Li, Hailian
- Accounts of Chemical Research, Vol. 34, Issue 4, p. 319-330
Deconstructing the Crystal Structures of Metal–Organic Frameworks and Related Materials into Their Underlying Nets
journal, September 2011
- O’Keeffe, Michael; Yaghi, Omar M.
- Chemical Reviews, Vol. 112, Issue 2, p. 675-702
Topological Analysis of Metal–Organic Frameworks with Polytopic Linkers and/or Multiple Building Units and the Minimal Transitivity Principle
journal, November 2013
- Li, Mian; Li, Dan; O’Keeffe, Michael
- Chemical Reviews, Vol. 114, Issue 2
Tailoring porosity and rotational dynamics in a series of octacarboxylate metal-organic frameworks
journal, March 2017
- Moreau, Florian; Kolokolov, Daniil I.; Stepanov, Alexander G.
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 12
The Chemistry and Applications of Metal-Organic Frameworks
journal, August 2013
- Furukawa, H.; Cordova, K. E.; O'Keeffe, M.
- Science, Vol. 341, Issue 6149, p. 1230444-1230444
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
Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT-Derived Force Fields
journal, September 2016
- Kulkarni, Ambarish R.; Sholl, David S.
- The Journal of Physical Chemistry C, Vol. 120, Issue 40
High-Throughput Screening of Metal–Organic Frameworks for CO 2 Capture in the Presence of Water
journal, September 2016
- Li, Song; Chung, Yongchul G.; Snurr, Randall Q.
- Langmuir, Vol. 32, Issue 40
Ranking of MOF Adsorbents for CO 2 Separations: A Molecular Simulation Study
journal, September 2016
- Sumer, Zeynep; Keskin, Seda
- Industrial & Engineering Chemistry Research, Vol. 55, Issue 39
Computational Identification and Experimental Evaluation of Metal–Organic Frameworks for Xylene Enrichment
journal, May 2016
- Gee, Jason A.; Zhang, Ke; Bhattacharyya, Souryadeep
- The Journal of Physical Chemistry C, Vol. 120, Issue 22
Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs
journal, August 2013
- Goldsmith, Jacob; Wong-Foy, Antek G.; Cafarella, Michael J.
- Chemistry of Materials, Vol. 25, Issue 16
Know your molecules
journal, December 2011
- Liu, Na; Pucci, Annemarie
- Nature Materials, Vol. 11, Issue 1
In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks
journal, December 2014
- Bao, Yi; Martin, Richard L.; Simon, Cory M.
- The Journal of Physical Chemistry C, Vol. 119, Issue 1
Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage
journal, March 2017
- Thornton, Aaron W.; Simon, Cory M.; Kim, Jihan
- Chemistry of Materials, Vol. 29, Issue 7
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
Screening of hypothetical metal–organic frameworks for H 2 storage
journal, January 2014
- Gomez, Diego A.; Toda, Jordi; Sastre, German
- Phys. Chem. Chem. Phys., Vol. 16, Issue 35
High-Throughput Screening of Metal–Organic Frameworks for Hydrogen Storage at Cryogenic Temperature
journal, November 2016
- Bobbitt, N. Scott; Chen, Jiayi; Snurr, Randall Q.
- The Journal of Physical Chemistry C, Vol. 120, Issue 48
In silico discovery of metal-organic frameworks for precombustion CO 2 capture using a genetic algorithm
journal, October 2016
- Chung, Yongchul G.; Gómez-Gualdrón, Diego A.; Li, Peng
- Science Advances, Vol. 2, Issue 10
Textural properties of a large collection of computationally constructed MOFs and zeolites
journal, March 2014
- Sikora, Benjamin J.; Winnegar, Randy; Proserpio, Davide M.
- Microporous and Mesoporous Materials, Vol. 186
AuToGraFS: Automatic Topological Generator for Framework Structures
journal, September 2014
- Addicoat, Matthew A.; Coupry, Damien E.; Heine, Thomas
- The Journal of Physical Chemistry A, Vol. 118, Issue 40
Construction and Characterization of Structure Models of Crystalline Porous Polymers
journal, April 2014
- Martin, Richard Luis; Haranczyk, Maciej
- Crystal Growth & Design, Vol. 14, Issue 5
Isoreticular isomerism in 4,4-connected paddle-wheel metal–organic frameworks: structural prediction by the reverse topological approach
journal, January 2015
- Bureekaew, Sareeya; Balwani, Vishal; Amirjalayer, Saeed
- CrystEngComm, Vol. 17, Issue 2
Comparing gas separation performance between all known zeolites and their zeolitic imidazolate framework counterparts
journal, January 2016
- Gómez-Álvarez, Paula; Hamad, Said; Haranczyk, Maciej
- Dalton Transactions, Vol. 45, Issue 1
Discovery and introduction of a (3,18)-connected net as an ideal blueprint for the design of metal–organic frameworks
journal, June 2014
- Guillerm, Vincent; Weseliński, Łukasz J.; Belmabkhout, Youssef
- Nature Chemistry, Vol. 6, Issue 8
Solvent-Assisted Linker Exchange: An Alternative to the De Novo Synthesis of Unattainable Metal-Organic Frameworks
journal, March 2014
- Karagiaridi, Olga; Bury, Wojciech; Mondloch, Joseph E.
- Angewandte Chemie International Edition, Vol. 53, Issue 18
Substitution reactions in metal–organic frameworks and metal–organic polyhedra
journal, January 2014
- Han, Yi; Li, Jian-Rong; Xie, Yabo
- Chem. Soc. Rev., Vol. 43, Issue 16
Supermolecular Building Blocks (SBBs) for the Design and Synthesis of Highly Porous Metal-Organic Frameworks
journal, February 2008
- Nouar, Farid; Eubank, Jarrod F.; Bousquet, Till
- Journal of the American Chemical Society, Vol. 130, Issue 6
On Demand: The Singular rht Net, an Ideal Blueprint for the Construction of a Metal-Organic Framework (MOF) Platform
journal, September 2012
- Eubank, Jarrod F.; Nouar, Farid; Luebke, Ryan
- Angewandte Chemie, Vol. 124, Issue 40
De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities
journal, September 2010
- Farha, Omar K.; Özgür Yazaydın, A.; Eryazici, Ibrahim
- Nature Chemistry, Vol. 2, Issue 11, p. 944-948
Understanding excess uptake maxima for hydrogen adsorption isotherms in frameworks with rht topology
journal, January 2012
- Fairen-Jimenez, David; Colón, Yamil J.; Farha, Omar K.
- Chemical Communications, Vol. 48, Issue 85
A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability
journal, October 2008
- Cavka, Jasmina Hafizovic; Jakobsen, Søren; Olsbye, Unni
- Journal of the American Chemical Society, Vol. 130, Issue 42, p. 13850-13851
Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium Metal–Organic Frameworks
journal, June 2012
- Morris, William; Volosskiy, Boris; Demir, Selcuk
- Inorganic Chemistry, Vol. 51, Issue 12, p. 6443-6445
Ultrahigh Surface Area Zirconium MOFs and Insights into the Applicability of the BET Theory
journal, March 2015
- Wang, Timothy C.; Bury, Wojciech; Gómez-Gualdrón, Diego A.
- Journal of the American Chemical Society, Vol. 137, Issue 10
Topology-Guided Design and Syntheses of Highly Stable Mesoporous Porphyrinic Zirconium Metal–Organic Frameworks with High Surface Area
journal, December 2014
- Liu, Tian-Fu; Feng, Dawei; Chen, Ying-Pin
- Journal of the American Chemical Society, Vol. 137, Issue 1
Symmetry-Guided Synthesis of Highly Porous Metal-Organic Frameworks with Fluorite Topology
journal, November 2013
- Zhang, Muwei; Chen, Ying-Pin; Bosch, Mathieu
- Angewandte Chemie, Vol. 126, Issue 3
Computational Design of Metal–Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane
journal, September 2014
- Gomez-Gualdron, Diego A.; Gutov, Oleksii V.; Krungleviciute, Vaiva
- Chemistry of Materials, Vol. 26, Issue 19
Insights into Multi-Objective Design of Metal–Organic Frameworks
journal, August 2013
- Martin, Richard Luis; Haranczyk, Maciej
- Crystal Growth & Design, Vol. 13, Issue 10
Framework-Topology-Dependent Catalytic Activity of Zirconium-Based (Porphinato)zinc(II) MOFs
journal, October 2016
- Deria, Pravas; Gómez-Gualdrón, Diego A.; Hod, Idan
- Journal of the American Chemical Society, Vol. 138, Issue 43
Symmetry in MOF synthesis: a new network topology from a heterotritopic linker
journal, August 2016
- Urban, Philipp; Catarineu, Noelle R.; Morla, Maureen B.
- Acta Crystallographica Section A Foundations and Advances, Vol. 72, Issue a1
Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues
journal, January 2009
- Lewis, Dewi W.; Ruiz-Salvador, A. Rabdel; Gómez, Ariel
- CrystEngComm, Vol. 11, Issue 11
Zeolitic Polyoxometalate-Based Metal−Organic Frameworks (Z-POMOFs): Computational Evaluation of Hypothetical Polymorphs and the Successful Targeted Synthesis of the Redox-Active Z-POMOF1
journal, November 2009
- Marleny Rodriguez-Albelo, L.; Ruiz-Salvador, A. Rabdel; Sampieri, Alvaro
- Journal of the American Chemical Society, Vol. 131, Issue 44
Bottom-up construction of a superstructure in a porous uranium-organic crystal
journal, April 2017
- Li, Peng; Vermeulen, Nicolaas A.; Malliakas, Christos D.
- Science, Vol. 356, Issue 6338
The Reticular Chemistry Structure Resource (RCSR) Database of, and Symbols for, Crystal Nets
journal, December 2008
- O’Keeffe, Michael; Peskov, Maxim A.; Ramsden, Stuart J.
- Accounts of Chemical Research, Vol. 41, Issue 12, p. 1782-1789
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992
- Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
- Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
journal, February 2015
- Dubbeldam, David; Calero, Sofía; Ellis, Donald E.
- Molecular Simulation, Vol. 42, Issue 2
Virial coefficients of hydrogen and deuterium at temperatures between −175°C and +150°C. Conclusions from the second virial coefficient with regards to the intermolecular potential
journal, June 1960
- Michels, A.; de Graaff, W.; Ten Seldam, C. A.
- Physica, Vol. 26, Issue 6, p. 393-408
Monte Carlo simulations of hydrogen adsorption in single-walled carbon nanotubes
journal, September 1998
- Darkrim, Farida; Levesque, Dominique
- The Journal of Chemical Physics, Vol. 109, Issue 12
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes
March 1998
- Martin, Marcus G.; Siepmann, J. Ilja
Reference potentials for adsorption of helium, argon, methane, and krypton in high-silica zeolites
journal, August 2001
- Talu, Orhan; Myers, Alan L.
- Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 187-188, p. 83-93
Evaluation of the BET Method for Determining Surface Areas of MOFs and Zeolites that Contain Ultra-Micropores
journal, April 2010
- Bae, Youn-Sang; Yazaydın, A. Özgür; Snurr, Randall Q.
- Langmuir, Vol. 26, Issue 8
Adsorption in Porous Materials at High Pressure: Theory and Experiment
journal, December 2002
- Myers, A. L.; Monson, P. A.
- Langmuir, Vol. 18, Issue 26
Isosteric heats of multicomponent adsorption: thermodynamics and computer simulations
journal, December 1991
- Karavias, Fokion.; Myers, Alan L.
- Langmuir, Vol. 7, Issue 12
Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials
journal, February 2012
- Willems, Thomas F.; Rycroft, Chris H.; Kazi, Michaeel
- Microporous and Mesoporous Materials, Vol. 149, Issue 1
Metal–Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?
journal, August 2012
- Farha, Omar K.; Eryazici, Ibrahim; Jeong, Nak Cheon
- Journal of the American Chemical Society, Vol. 134, Issue 36, p. 15016-15021
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
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journal, January 2020
- Anderson, Ryther; Seong, Bomsaerah; Peterson, Zöe
- Molecular Systems Design & Engineering, Vol. 5, Issue 1
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journal, April 2019
- Bobbitt, N. Scott; Snurr, Randall Q.
- Molecular Simulation, Vol. 45, Issue 14-15
Balancing volumetric and gravimetric uptake in highly porous materials for clean energy
journal, April 2020
- Chen, Zhijie; Li, Penghao; Anderson, Ryther
- Science, Vol. 368, Issue 6488
Understanding the role of linker flexibility in soft porous coordination polymers
journal, January 2020
- Colón, Yamil J.; Furukawa, Shuhei
- Molecular Systems Design & Engineering, Vol. 5, Issue 1
Large-scale computational assembly of ionic liquid/MOF composites: synergistic effect in the wire-tube conformation for efficient CO 2 /CH 4 separation
journal, January 2019
- Lan, Youshi; Yan, Tongan; Tong, Minman
- Journal of Materials Chemistry A, Vol. 7, Issue 20
Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory
journal, February 2019
- Rosen, Andrew S.; Notestein, Justin M.; Snurr, Randall Q.
- Journal of Computational Chemistry, Vol. 40, Issue 12
Exceptional hydrogen storage achieved by screening nearly half a million metal-organic frameworks
journal, April 2019
- Ahmed, Alauddin; Seth, Saona; Purewal, Justin
- Nature Communications, Vol. 10, Issue 1
Green applications of metal–organic frameworks
journal, January 2018
- Ajoyan, Zvart; Marino, Paola; Howarth, Ashlee J.
- CrystEngComm, Vol. 20, Issue 39
Computational screening, synthesis and testing of metal–organic frameworks with a bithiazole linker for carbon dioxide capture and its green conversion into cyclic carbonates
journal, January 2019
- Müller, Philipp; Bucior, Benjamin; Tuci, Giulia
- Molecular Systems Design & Engineering, Vol. 4, Issue 5
Free energy of metal-organic framework self-assembly
journal, March 2019
- Colón, Yamil J.; Guo, Ashley Z.; Antony, Lucas W.
- The Journal of Chemical Physics, Vol. 150, Issue 10