Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map

Jeong, WooSeok; Lim, Dae-Woon; Kim, Sungjune; Harale, Aadesh; Yoon, Minyoung; Suh, Myunghyun Paik; Kim, Jihan

doi:10.1073/pnas.1706330114

Title: Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map

Journal Article · Mon Jul 10 00:00:00 EDT 2017 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1706330114· OSTI ID:1498118

^[1]; Lim, Dae-Woon ^[2]; Kim, Sungjune ^[3]; Harale, Aadesh ^[4]; Yoon, Minyoung ^[3]; Suh, Myunghyun Paik ^[5]; Kim, Jihan ^[1]

Korea Advanced Inst. Science and Technology (KAIST), Daejeon (Korea, Republic of). Dept. of Chemical and Biomolecular Engineering
Kyoto Univ. (Japan). Graduate School of Science, Div. of Chemistry
Gachon Univ., Sungnam (Republic of Korea). Dept. of Nanochemistry, College of Bionano
Saudi Arabian Oil Co., Dhahran (Saudi Arabia). R&D Center
Seoul National Univ. (Korea, Republic of). Dept. of Chemistry

Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure–property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure–property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure–property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Furthermore, once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure–property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1498118

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Vol. 114, Issue 30; ISSN 0027-8424

Publisher:: National Academy of Sciences, Washington, DC (United States)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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References (47)

Water Sensitivity in Zn ₄ O-Based MOFs is Structure and History Dependent Guo, Ping; Dutta, Dhanadeep; Wong-Foy, Antek G. Journal of the American Chemical Society, Vol. 137, Issue 7 https://doi.org/10.1021/ja512382f	journal	February 2015
In silico screening of carbon-capture materials Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L. Nature Materials, Vol. 11, Issue 7 https://doi.org/10.1038/nmat3336	journal	May 2012
Computational approaches to study adsorption in MOFs with unsaturated metal sites Fischer, Michael; Gomes, José R. B.; Jorge, Miguel Molecular Simulation, Vol. 40, Issue 7-9 https://doi.org/10.1080/08927022.2013.829228	journal	February 2014
Hydrogen Storage in Metal–Organic Frameworks Suh, Myunghyun Paik; Park, Hye Jeong; Prasad, Thazhe Kootteri Chemical Reviews, Vol. 112, Issue 2, p. 782-835 https://doi.org/10.1021/cr200274s	journal	September 2011
A robust doubly interpenetrated metal–organic framework constructed from a novel aromatic tricarboxylate for highly selective separation of small hydrocarbons He, Yabing; Zhang, Zhangjing; Xiang, Shengchang Chemical Communications, Vol. 48, Issue 52 https://doi.org/10.1039/c2cc31792c	journal	January 2012
The effect of water adsorption on the structure of the carboxylate containing metal–organic frameworks Cu-BTC, Mg-MOF-74, and UiO-66 DeCoste, Jared B.; Peterson, Gregory W.; Schindler, Bryan J. Journal of Materials Chemistry A, Vol. 1, Issue 38 https://doi.org/10.1039/c3ta12497e	journal	January 2013
Methane storage in metal–organic frameworks He, Yabing; Zhou, Wei; Qian, Guodong Chem. Soc. Rev., Vol. 43, Issue 16 https://doi.org/10.1039/C4CS00032C	journal	January 2014
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
The materials genome in action: identifying the performance limits for methane storage Simon, Cory M.; Kim, Jihan; Gomez-Gualdron, Diego A. Energy & Environmental Science, Vol. 8, Issue 4 https://doi.org/10.1039/C4EE03515A	journal	January 2015
A robust near infrared luminescent ytterbium metal–organic framework for sensing of small molecules Guo, Zhiyong; Xu, Hui; Su, Shengqun Chemical Communications, Vol. 47, Issue 19 https://doi.org/10.1039/c1cc10897b	journal	January 2011
High-Throughput Screening of Metal–Organic Frameworks for CO ₂ Capture in the Presence of Water Li, Song; Chung, Yongchul G.; Snurr, Randall Q. Langmuir, Vol. 32, Issue 40 https://doi.org/10.1021/acs.langmuir.6b02803	journal	September 2016
High-Throughput Characterization of Porous Materials Using Graphics Processing Units Kim, Jihan; Martin, Richard L.; Rübel, Oliver Journal of Chemical Theory and Computation, Vol. 8, Issue 5 https://doi.org/10.1021/ct200787v	journal	April 2012
Increasing the Stability of Metal-Organic Frameworks Bosch, Mathieu; Zhang, Muwei; Zhou, Hong-Cai Advances in Chemistry, Vol. 2014 https://doi.org/10.1155/2014/182327	journal	September 2014
On the Henry constant and isosteric heat at zero loading in gas phase adsorption Do, D. D.; Nicholson, D.; Do, H. D. Journal of Colloid and Interface Science, Vol. 324, Issue 1-2 https://doi.org/10.1016/j.jcis.2008.05.028	journal	August 2008
A porous metal–organic framework with helical chain building units exhibiting facile transition from micro- to meso-porosity Park, Jinhee; Li, Jian-Rong; Carolina Sañudo, E. Chem. Commun., Vol. 48, Issue 6 https://doi.org/10.1039/C1CC16261F	journal	January 2012
Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals Chung, Yongchul G.; Camp, Jeffrey; Haranczyk, Maciej Chemistry of Materials, Vol. 26, Issue 21 https://doi.org/10.1021/cm502594j	journal	October 2014
Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity Smit, Berend; Maesen, Theo L. M. Chemical Reviews, Vol. 108, Issue 10 https://doi.org/10.1021/cr8002642	journal	October 2008
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes Martin, Marcus G.; Siepmann, J. Ilja https://doi.org/10.1021/jp972543+		March 1998
Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks McDaniel, Jesse G.; Li, Song; Tylianakis, Emmanouil The Journal of Physical Chemistry C, Vol. 119, Issue 6 https://doi.org/10.1021/jp511674w	journal	January 2015
Screening Zeolites for Gas Separation Applications Involving Methane, Nitrogen, and Carbon Dioxide Jensen, Nathan K.; Rufford, Thomas E.; Watson, Guillaume Journal of Chemical & Engineering Data, Vol. 57, Issue 1 https://doi.org/10.1021/je200817w	journal	October 2011
Computational prediction of hetero-interpenetration in metal–organic frameworks Kwon, Ohmin; Park, Sanghoon; Zhou, Hong-Cai Chemical Communications, Vol. 53, Issue 12 https://doi.org/10.1039/C6CC08940B	journal	January 2017
Simulation and modelling of MOFs for hydrogen storage Basdogan, Yasemin; Keskin, Seda CrystEngComm, Vol. 17, Issue 2 https://doi.org/10.1039/C4CE01711K	journal	January 2015
New materials for methane capture from dilute and medium-concentration sources Kim, Jihan; Maiti, Amitesh; Lin, Li-Chiang Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2697	journal	April 2013
A pcu-type metal–organic framework based on covalently quadruple cross-linked supramolecular building blocks (SBBs): structure and adsorption properties Li, Chuanqiang; Qiu, Wenge; Shi, Wei CrystEngComm, Vol. 14, Issue 6 https://doi.org/10.1039/c2ce06384k	journal	January 2012
Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores Caskey, Stephen R.; Wong-Foy, Antek G.; Matzger, Adam J. Journal of the American Chemical Society, Vol. 130, Issue 33, p. 10870-10871 https://doi.org/10.1021/ja8036096	journal	August 2008
Methane Storage in Metal–Organic Frameworks: Current Records, Surprise Findings, and Challenges Peng, Yang; Krungleviciute, Vaiva; Eryazici, Ibrahim Journal of the American Chemical Society, Vol. 135, Issue 32, p. 11887-11894 https://doi.org/10.1021/ja4045289	journal	July 2013
Quantum effects in simulated water by the Feynman–Hibbs approach Guillot, Bertrand; Guissani, Yves The Journal of Chemical Physics, Vol. 108, Issue 24 https://doi.org/10.1063/1.476475	journal	June 1998
Postsynthesis Annealing of MOF-5 Remarkably Enhances the Framework Structural Stability and CO ₂ Uptake Gadipelli, Srinivas; Guo, Zhengxiao Chemistry of Materials, Vol. 26, Issue 22 https://doi.org/10.1021/cm502399q	journal	November 2014
Defect-Engineered Metal-Organic Frameworks Fang, Zhenlan; Bueken, Bart; De Vos, Dirk E. Angewandte Chemie International Edition, Vol. 54, Issue 25 https://doi.org/10.1002/anie.201411540	journal	June 2015
Evaluating metal–organic frameworks for natural gas storage Mason, Jarad A.; Veenstra, Mike; Long, Jeffrey R. Chemical Science, Vol. 5, Issue 1, p. 32-51 https://doi.org/10.1039/C3SC52633J	journal	January 2014
In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species Martin, Richard L.; Simon, Cory M.; Medasani, Bharat The Journal of Physical Chemistry C, Vol. 118, Issue 41 https://doi.org/10.1021/jp507152j	journal	October 2014
Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not? Kim, Jihan; Rodgers, Jocelyn M.; Athènes, Manuel Journal of Chemical Theory and Computation, Vol. 7, Issue 10 https://doi.org/10.1021/ct200474j	journal	August 2011
Water Stability and Adsorption in Metal–Organic Frameworks Burtch, Nicholas C.; Jasuja, Himanshu; Walton, Krista S. Chemical Reviews, Vol. 114, Issue 20, p. 10575-10612 https://doi.org/10.1021/cr5002589	journal	September 2014
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Chemical, thermal and mechanical stabilities of metal–organic frameworks Howarth, Ashlee J.; Liu, Yangyang; Li, Peng Nature Reviews Materials, Vol. 1, Issue 3 https://doi.org/10.1038/natrevmats.2015.18	journal	February 2016
Understanding the Mechanisms of CO ₂ Adsorption Enhancement in Pure Silica Zeolites under Humid Conditions Jeong, WooSeok; Kim, Jihan The Journal of Physical Chemistry C, Vol. 120, Issue 41 https://doi.org/10.1021/acs.jpcc.6b06571	journal	October 2016
Computation of the properties of liquid neon, methane, and gas helium at low temperature by the Feynman-Hibbs approach Tchouar, N.; Ould-Kaddour, F.; Levesque, D. The Journal of Chemical Physics, Vol. 121, Issue 15 https://doi.org/10.1063/1.1794651	journal	October 2004
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
Methane storage in flexible metal–organic frameworks with intrinsic thermal management Mason, Jarad A.; Oktawiec, Julia; Taylor, Mercedes K. Nature, Vol. 527, Issue 7578 https://doi.org/10.1038/nature15732	journal	October 2015
Metal–organic framework with optimally selective xenon adsorption and separation Banerjee, Debasis; Simon, Cory M.; Plonka, Anna M. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11831	journal	June 2016
A Microporous Metal-Organic Framework for Highly Selective Separation of Acetylene, Ethylene, and Ethane from Methane at Room Temperature He, Yabing; Zhang, Zhangjing; Xiang, Shengchang Chemistry - A European Journal, Vol. 18, Issue 2 https://doi.org/10.1002/chem.201102734	journal	December 2011
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
Design and synthesis of an exceptionally stable and highly porous metal-organic framework Li, Hailian; Eddaoudi, Mohamed; M., O'Keeffe Nature, Vol. 402, Issue 6759, p. 276-279 https://doi.org/10.1038/46248	journal	November 1999
Hydrogen Storage in a Potassium-Ion-Bound Metal-Organic Framework Incorporating Crown Ether Struts as Specific Cation Binding Sites Lim, Dae-Woon; Chyun, Seung An; Suh, Myunghyun Paik Angewandte Chemie International Edition, Vol. 53, Issue 30 https://doi.org/10.1002/anie.201404265	journal	June 2014
Path integral simulations of mixed para ‐D ₂ and ortho ‐D ₂ clusters: The orientational effects Buch, V. The Journal of Chemical Physics, Vol. 100, Issue 10 https://doi.org/10.1063/1.466854	journal	May 1994
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
Metal-Organic Framework from an Anthracene Derivative Containing Nanoscopic Cages Exhibiting High Methane Uptake Ma, Shengqian; Sun, Daofeng; Simmons, Jason M. Journal of the American Chemical Society, Vol. 130, Issue 3 https://doi.org/10.1021/ja0771639	journal	January 2008

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Liquid, glass and amorphous solid states of coordination polymers and metal–organic frameworks Bennett, Thomas D.; Horike, Satoshi Nature Reviews Materials, Vol. 3, Issue 11 https://doi.org/10.1038/s41578-018-0054-3	journal	September 2018
Predicting performance limits of methane gas storage in zeolites with an artificial neural network Lee, Sangwon; Kim, Baekjun; Kim, Jihan Journal of Materials Chemistry A, Vol. 7, Issue 6 https://doi.org/10.1039/c8ta12208c	journal	January 2019
Regulation of the Degree of Interpenetration in Metal–Organic Frameworks Verma, Gaurav; Butikofer, Sydney; Kumar, Sanjay Topics in Current Chemistry, Vol. 378, Issue 1 https://doi.org/10.1007/s41061-019-0268-x	journal	December 2019
Inverse design of porous materials using artificial neural networks Kim, Baekjun; Lee, Sangwon; Kim, Jihan Science Advances, Vol. 6, Issue 1 https://doi.org/10.1126/sciadv.aax9324	journal	January 2020

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
metal–organic framework
deformation
structure–property map
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transferability