CoChat
Sign Up
Cited by 321Metal-Organic Frameworks: Synthesis and ApplicationsMachine Learning in Materials ScienceCovalent Organic Framework Applications

Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications

Open access
Colón, Yamil J., Gómez-Gualdrón, Diego A., Snurr, Randall Q.·2017·Crystal Growth & Design
DOI 10.1021/acs.cgd.7b00848
Open this paper in CoChat — free accountOpen PDF

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. 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.

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Integrity signals

Registry

Crossref · 10.1021/acs.cgd.7b00848

Cites

73 of 73 references verified0 citation errors · 0 not checkable

Statistics

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

  • Combinatorial enumeration with small changes in linker chemistry and metal SBUs can result in large data sets of 100k or more MOFs, although how well such sets represent the diversity of synthetically accessible materials has been questioned.

    “Combinatorial enumeration with small changes in linker chemistry (e.g., functional groups) and metal SBUs can result in large data sets of 100k or more MOFs (27,28,38,39), although how well such sets represent the diversity of synthetically accessible materials has been questioned (40)”

    From Machine Learning for the Discovery, Design, and Engineering of Materials. (2022) · cites this paper as [28]

    Split into 2 atoms — 1 confirmed, 1 partially supported, 0 disputed, 0 misattributed, 0 unverifiable. Expand the claim to see per-atom verdicts.

    Experimental — accuracy not yet measured

  • Experimental data sets do not necessarily have the same characteristics as hypothetical sets.

    “It has been observed (40) that experimental data sets [e.g., of MOFs in CoRE-MOF (29)] also do not necessarily have the same characteristics as hypothetical sets [e.g., hMOF (27) or ToBaCCo (28)].”

    From Machine Learning for the Discovery, Design, and Engineering of Materials. (2022) · cites this paper as [28]

    The Introduction (page unavailable) says one hypothetical MOF set covered only six topologies, was strongly biased toward pcu, and did not capture MOF topological diversity. That supports the possibility that hypothetical and experimental sets differ, but the paper does not compare the characteristics of CoRE-MOF or another experimental data set with the hypothetical sets named in the citing sentence. (LLM, conf=0.78)

    Experimental — accuracy not yet measured

  • Demonstrations have included the screening of the more than 13k MOFs in the ToBaCCo set for hydrogen storage or other similarly large MOF sets for methane storage.

    “Demonstrations have included the screening of the more than 13k MOFs in the ToBaCCo set (28) for hydrogen storage (47) or other similarly large MOF sets for methane storage (39, 48).”

    From Machine Learning for the Discovery, Design, and Engineering of Materials. (2022) · cites this paper as [28]

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

Cites

Flagged first, then by citations

Research works printed but not linked: 69

  1. Murray, L. J.; Dinca, M.; Long, J. R. Chemical Society Reviews 2009, 38, 1294.
  2. Sculley, J.; Yuan, D.; Zhou, H.-C. Energy & Environmental Science 2011, 4, 2721.
  3. Sikora, B. J.; Wilmer, C. E.; Greenfield, M. L.; Snurr, R. Q. Chemical Science 2012, 3, 2217.
  4. Wilmer, C. E.; Farha, O. K.; Bae, Y.-S.; Hupp, J. T.; Snurr, R. Q. Energy & Environmental Science 2012, 5, 9849.
  5. Simon, C. M.; Mercado, R.; Schnell, S. K.; Smit, B.; Haranczyk, M. Chemistry of Materials 2015, 27, 4459.
  6. Farrusseng, D.; Aguado, S.; Pinel, C. Angewandte Chemie-International Edition 2009, 48, 7502.
  7. Ma, L.; Abney, C.; Lin, W. Chemical Society Reviews 2009, 38, 1248.
  8. Lee, J.; Farha, O. K.; Roberts, J.; Scheidt, K. A.; Nguyen, S. T.; Hupp, J. T. Chemical Society Reviews 2009, 38, 1450.
  9. Farha, O. K.; Shultz, A. M.; Sarjeant, A. A.; Nguyen, S. T.; Hupp, J. T. Journal of the American Chemical Society 2011, 133, 5652.
  10. Kong, X.; Deng, H.; Yan, F.; Kim, J.; Swisher, J. A.; Smit, B.; Yaghi, O. M.; Reimer, J. A. Science 2013, 341, 882.
  11. Yaghi, O. M.; O'Keeffe, M.; Ockwig, N. W.; Chae, H. K.; Eddaoudi, M.; Kim, J. Nature 2003, 423, 705.
  12. Peterson, G. W.; Moon, S.-Y.; Wagner, G. W.; Hall, M. G.; DeCoste, J. B.; Hupp, J. T.; Farha, O. K. Inorganic Chemistry 2015, 54, 9684.
  13. Eddaoudi, M.; Moler, D. B.; Li, H. L.; Chen, B. L.; Reineke, T. M.; O'Keeffe, M.; Yaghi, O. M. Accounts of Chemical Research 2001, 34, 319.
  14. O'Keeffe, M.; Yaghi, O. M. Chemical Reviews 2011, 112, 675.
  15. Li, M.; Li, D.; O'Keeffe, M.; Yaghi, O. M. Chemical Reviews 2013, 114, 1343.
  16. Moreau, F.; Kolokolov, D. I.; Stepanov, A. G.; Easun, T. L.; Dailly, A.; Lewis, W.; Blake, A. J.; Nowell, H.; Lennox, M. J.; Besley, E.; Yang, S.; Schröder, M. Proceedings of the National Academy of Sciences 2017, 114, 3056.
  17. Furukawa, H.; Cordova, K. E.; O'Keeffe, M.; Yaghi, O. M. Science 2013, 341, 6149.
  18. Chung, Y. G.; Camp, J.; Haranczyk, M.; Sikora, B. J.; Bury, W.; Krungleviciute, V.; Yildirim, T.; Farha, O. K.; Sholl, D. S.; Snurr, R. Q. Chemistry of Materials 2014, 26, 6185.
  19. Kulkarni, A. R.; Sholl, D. S. The Journal of Physical Chemistry C 2016, 120, 23044.
  20. Li, S.; Chung, Y. G.; Snurr, R. Q. Langmuir 2016, 32, 10368.
  21. Sumer, Z.; Keskin, S. Industrial & Engineering Chemistry Research 2016, 55, 10404.
  22. Gee, J. A.; Zhang, K.; Bhattacharyya, S.; Bentley, J.; Rungta, M.; Abichandani, J. S.; Sholl, D. S.; Nair, S. The Journal of Physical Chemistry C 2016, 120, 12075.
  23. Goldsmith, J.; Wong-Foy, A. G.; Cafarella, M. J.; Siegel, D. J. Chemistry of Materials 2013, 25, 3373.
  24. Lin, L.-C., Berger, A. H., Martin, R. L., Kim, J., Swisher, J. A., Jariwala, K., Rycroft, C. H., Bhown, A. S., Deem, M. W., Haranczyk, M., and Smit B. Nature Materials 2012, 11, 9.
  25. Bao, Y.; Martin, R. L.; Simon, C. M.; Haranczyk, M.; Smit, B.; Deem, M. W. The Journal of Physical Chemistry C 2015, 119, 186.
  26. Thornton, A. W.; Simon, C. M.; Kim, J.; Kwon, O.; Deeg, K. S.; Konstas, K.; Pas, S. J.; Hill, M. R.; Winkler, D. A.; Haranczyk, M.; Smit, B. Chemistry of Materials 2017, 29, 2844.
  27. Wilmer, C. E.; Leaf, M.; Lee, C. Y.; Farha, O. K.; Hauser, B. G.; Hupp, J. T.; Snurr, R. Q. Nature Chem. 2012, 4, 83.
  28. Gomez, D. A.; Toda, J.; Sastre, G. Physical Chemistry Chemical Physics 2014, 16, 19001.
  29. Bobbitt, N. S.; Chen, J.; Snurr, R. Q. The Journal of Physical Chemistry C 2016, 120, 27328.
  30. Chung, Y. G.; Gómez-Gualdrón, D. A.; Li, P.; Leperi, K. T.; Deria, P.; Zhang, H.; Vermeulen, N. A.; Stoddart, J. F.; You, F.; Hupp, J. T.; Farha, O. K.; Snurr, R. Q. Science Advances 2016, 2, 10.
  31. Sikora, B. J.; Winnegar, R.; Proserpio, D. M.; Snurr, R. Q. Microporous and Mesoporous Materials 2014, 186, 207.
  32. Boyd, P. G.; Woo, T. K. CrystEngComm 2016, 18, 3777.
  33. Addicoat, M. A.; Coupry, D. E.; Heine, T. The Journal of Physical Chemistry A 2014, 118, 9607.
  34. Martin, R. L.; Haranczyk, M. Crystal Growth & Design 2014, 14, 2431.
  35. Bureekaew, S.; Balwani, V.; Amirjalayer, S.; Schmid, R. CrystEngComm 2015, 17, 344.
  36. Gomez-Alvarez, P.; Hamad, S.; Haranczyk, M.; Ruiz-Salvador, A. R.; Calero, S. Dalton Transactions 2016, 45, 216.
  37. Guillerm, V.; WeselińskiŁukasz, J.; Belmabkhout, Y.; Cairns, A. J.; D'Elia, V.; WojtasŁukasz; Adil, K.; Eddaoudi, M. Nat Chem 2014, 6, 673.
  38. Karagiaridi, O.; Bury, W.; Mondloch, J. E.; Hupp, J. T.; Farha, O. K. Angewandte Chemie International Edition 2014, 53, 4530.
  39. Han, Y.; Li, J.-R.; Xie, Y.; Guo, G. Chemical Society Reviews 2014, 43, 5952.
  40. Nouar, F.; Eubank, J. F.; Bousquet, T.; Wojtas, L.; Zaworotko, M. J.; Eddaoudi, M. Journal of the American Chemical Society 2008, 130, 1833.
  41. Eubank, J. F.; Nouar, F.; Luebke, R.; Cairns, A. J.; Wojtas, L.; Alkordi, M.; Bousquet, T.; Hight, M. R.; Eckert, J.; Embs, J. P. Angewandte Chemie 2012, 124, 10246.
  42. Farha, O. K.; Yazaydin, A. O.; Eryazici, I.; Malliakas, C. D.; Hauser, B. G.; Kanatzidis, M. G.; Nguyen, S. T.; Snurr, R. Q.; Hupp, J. T. Nature Chemistry 2010, 2, 944.
  43. Fairen-Jimenez, D.; Colón, Y. J.; Farha, O. K.; Bae, Y.-S.; Hupp, J. T.; Snurr, R. Q. Chemical Communications 2012, 48, 10496.
  44. Cavka, J. H.; Jakobsen, S.; Olsbye, U.; Guillou, N.; Lamberti, C.; Bordiga, S.; Lillerud, K. P. Journal of the American Chemical Society 2008, 130, 13850.
  45. Morris, W.; Volosskiy, B.; Demir, S.; Gándara, F.; McGrier, P. L.; Furukawa, H.; Cascio, D.; Stoddart, J. F.; Yaghi, O. M. Inorganic Chemistry 2012, 51, 6443.
  46. Wang, T. C.; Bury, W.; Gomez-Gualdron, D. A.; Vermeulen, N. A.; Mondloch, J. E.; Deria, P.; Zhang, K.; Moghadam, P. Z.; Sarjeant, A. A.; Snurr, R. Q.; Stoddart, J. F.; Hupp, J. T.; Farha, O. K. Journal of the American Chemical Society 2015, 137, 3585.
  47. Liu, T.-F.; Feng, D.; Chen, Y.-P.; Zou, L.; Bosch, M.; Yuan, S.; Wei, Z.; Fordham, S.; Wang, K.; Zhou, H.-C. Journal of the American Chemical Society 2015, 137, 413.
  48. Zhang, M.; Chen, Y.-P.; Bosch, M.; Gentle, T.; Wang, K.; Feng, D.; Wang, Z. U.; Zhou, H.-C. Angewandte Chemie 2014, 126, 834.
  49. Gomez-Gualdron, D. A.; Gutov, O. V.; Krungleviciute, V.; Borah, B.; Mondloch, J. E.; Hupp, J. T.; Yildirim, T.; Farha, O. K.; Snurr, R. Q. Chemistry of Materials 2014, 26, 5632.
  50. Martin, R. L.; Haranczyk, M. Crystal Growth & Design 2013, 13, 4208.
  51. Deria, P.; Gómez-Gualdrón, D. A.; Hod, I.; Snurr, R. Q.; Hupp, J. T.; Farha, O. K. Journal of the American Chemical Society 2016, 138, 14449.
  52. Urban, P.; Catarineu, N. R.; Morla, M. B.; Yaghi, O. M. Acta Crystallographica Section A 2016, 72, s404.
  53. Cai, S.-L.; Zheng, S.-R.; Fan, J.; Zeng, R.-H.; Zhang, W.-G. CrystEngComm 2016, 18, 1174.
  54. Lewis, D. W.; Ruiz-Salvador, A. R.; Gomez, A.; Rodriguez-Albelo, L. M.; Coudert, F.-X.; Slater, B.; Cheetham, A. K.; Mellot-Draznieks, C. CrystEngComm 2009, 11, 2272.
  55. Marleny Rodriguez-Albelo, L.; Ruiz-Salvador, A. R.; Sampieri, A.; Lewis, D. W.; Gómez, A.; Nohra, B.; Mialane, P.; Marrot, J.; Sécheresse, F.; Mellot-Draznieks, C.; Ngo Biboum, R.; Keita, B.; Nadjo, L.; Dolbecq, A. Journal of the American Chemical Society 2009, 131, 16078.
  56. Gomez-Gualdron, D. A.; Colón, Y. J.; Zhang, X.; Wang, T. C.; Chen, Y.-S.; Hupp, J. T.; Yildirim, T.; Farha, O. K.; Zhang, J.; Snurr, R. Q. Energy & Environmental Science 2016, 9, 3279.
  57. Li, P.; Vermeulen, N. A.; Malliakas, C. D.; Gómez-Gualdrón, D. A.; Howarth, A. J.; Mehdi, B. L.; Dohnalkova, A.; Browning, N. D.; O'Keeffe, M.; Farha, O. K. Science 2017, 356, 624.
  58. O'Keeffe, M.; Peskov, M. A.; Ramsden, S. J.; Yaghi, O. M. Accounts of Chemical Research 2008, 41, 1782.
  59. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. Journal of the American Chemical Society 1992, 114, 10024.
  60. Dubbeldam, D.; Calero, S.; Ellis, D. E.; Snurr, R. Q. Molecular Simulation 2016, 42, 81.
  61. Michels, A.; Degraaff, W.; Tenseldam, C. A. Physica 1960, 26, 393.
  62. Darkrim, F.; Levesque, D. J. Chem. Phys. 1998, 109, 4981.
  63. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569.
  64. Bae, Y.-S.; Yazaydın, A. O.; Snurr, R. Q. Langmuir 2010, 26, 5475.
  65. Myers, A. L.; Monson, P. A. Langmuir 2002, 18, 10261.
  66. Karavias, F.; Myers, A. L. Langmuir 1991, 7, 3118.
  67. Willems, T. F.; Rycroft, C. H.; Kazi, M.; Meza, J. C.; Haranczyk, M. Microporous and Mesoporous Materials 2012, 149, 134.
  68. Farha, O. K.; Eryazici, I.; Jeong, N. C.; Hauser, B. G.; Wilmer, C. E.; Sarjeant, A. A.; Snurr, R. Q.; Nguyen, S. T.; Yazaydın, A. Ö.; Hupp, J. T. Journal of the American Chemical Society 2012, 134, 15016.
  69. Colón, Y. J.; Fairen-Jimenez, D.; Wilmer, C. E.; Snurr, R. Q. The Journal of Physical Chemistry C 2014, 118, 5383.

Cited by

Sorted by citations

Related

Authors
Colón, Y. J., Gómez-Gualdrón, D. A., & Snurr, R. Q.
Affiliations
  • Northwestern University (US)
  • Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States
Corresponding author
Snurr, Randall Q.
ORCID
Venue
Crystal Growth & Design
Publisher
American Chemical Society (ACS)
Published
2017-09-28
Volume
17
Issue
11
Pages
5801-5810
ISSN
  • 1528-7483 (ISSN-L)
  • 1528-7505
DOI
10.1021/acs.cgd.7b00848
OpenAlex
W2756398738
Cited by
321
References
73
Citations by year
2026: 33 · 2025: 61 · 2024: 53 · 2023: 53 · 2022: 35 · 2021: 39 · 2020: 20 · 2019: 19 · 2018: 6 · 2017: 2
FWCI
4.92
Type
journal article
Language
en
Open access
Locations
  • Crystal Growth & Design (publishedVersion)
  • OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
Funders
Division of Materials Research (DMR-1334928)
Topics
  • Physical Sciences › Chemistry › Inorganic Chemistry › Metal-Organic Frameworks: Synthesis and Applications
  • Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
  • Physical Sciences › Materials Science › Materials Chemistry › Covalent Organic Framework Applications
Keywords
metal-organic frameworks, hydrogen storage, methane storage, xenon/krypton separation, grand canonical Monte Carlo simulation, void fraction, surface area, pore size distribution, computational materials design

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review