Accurate Characterization of the Pore Volume in Microporous Crystalline Materials
Abstract
Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accuracy and the discrepancies between the different computational methods which are commonly used for this purpose, i.e, geometric, helium, and probe center pore volumes, by studying a database of more than 5000 frameworks. We developed a new technique to fully characterize the internal void of a microporous material and to compute the probe-accessible and -occupiable pore volume. Lasty, we show that, unlike the other definitions of pore volume, the occupiable pore volume can be directly related to the experimentally measured pore volumes from nitrogen isotherms.
- Authors:
-
[1];
[1];
[2];
[1]
- Laboratory of Molecular Simulation, Institut des Sciences et Ingeénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Valais, Switzerland
- Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94760, United States
- IMDEA Materials Institute, C/Eric Kandel 2, 28906 Getafe, Madrid, Spain, Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
- Publication Date:
- Research Org.:
- University of California, Berkeley, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1368597
- Alternate Identifier(s):
- OSTI ID: 1415446; OSTI ID: 1530274
- Grant/Contract Number:
- SC0001015; AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- Langmuir
- Additional Journal Information:
- Journal Name: Langmuir; Journal ID: ISSN 0743-7463
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
Citation Formats
Ongari, Daniele, Boyd, Peter G., Barthel, Senja, Witman, Matthew, Haranczyk, Maciej, and Smit, Berend. Accurate Characterization of the Pore Volume in Microporous Crystalline Materials. United States: N. p., 2017.
Web. doi:10.1021/acs.langmuir.7b01682.
Ongari, Daniele, Boyd, Peter G., Barthel, Senja, Witman, Matthew, Haranczyk, Maciej, & Smit, Berend. Accurate Characterization of the Pore Volume in Microporous Crystalline Materials. United States. https://doi.org/10.1021/acs.langmuir.7b01682
Ongari, Daniele, Boyd, Peter G., Barthel, Senja, Witman, Matthew, Haranczyk, Maciej, and Smit, Berend. Wed .
"Accurate Characterization of the Pore Volume in Microporous Crystalline Materials". United States. https://doi.org/10.1021/acs.langmuir.7b01682.
@article{osti_1368597,
title = {Accurate Characterization of the Pore Volume in Microporous Crystalline Materials},
author = {Ongari, Daniele and Boyd, Peter G. and Barthel, Senja and Witman, Matthew and Haranczyk, Maciej and Smit, Berend},
abstractNote = {Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accuracy and the discrepancies between the different computational methods which are commonly used for this purpose, i.e, geometric, helium, and probe center pore volumes, by studying a database of more than 5000 frameworks. We developed a new technique to fully characterize the internal void of a microporous material and to compute the probe-accessible and -occupiable pore volume. Lasty, we show that, unlike the other definitions of pore volume, the occupiable pore volume can be directly related to the experimentally measured pore volumes from nitrogen isotherms.},
doi = {10.1021/acs.langmuir.7b01682},
journal = {Langmuir},
number = ,
volume = ,
place = {United States},
year = {Wed Jun 21 00:00:00 EDT 2017},
month = {Wed Jun 21 00:00:00 EDT 2017}
}
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https://doi.org/10.1021/acs.langmuir.7b01682
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Works referenced in this record:
Porosity in metal–organic framework glasses
journal, January 2016
- Thornton, A. W.; Jelfs, K. E.; Konstas, K.
- Chemical Communications, Vol. 52, Issue 19
The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials
journal, April 2017
- Witman, Matthew; Ling, Sanliang; Jawahery, Sudi
- Journal of the American Chemical Society, Vol. 139, Issue 15
Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC Technical Report)
journal, October 2015
- Thommes, Matthias; Kaneko, Katsumi; Neimark, Alexander V.
- Pure and Applied Chemistry, Vol. 87, Issue 9-10
Metal Organic Framework Adsorbent for Biogas Upgrading
journal, August 2008
- Cavenati, Simone; Grande, Carlos A.; Rodrigues, Alírio E.
- Industrial & Engineering Chemistry Research, Vol. 47, Issue 16
High pressure methane adsorption in the metal-organic frameworks Cu3(btc)2, Zn2(bdc)2dabco, and Cr3F(H2O)2O(bdc)3
journal, July 2008
- Senkovska, Irena; Kaskel, Stefan
- Microporous and Mesoporous Materials, Vol. 112, Issue 1-3, p. 108-115
Adsorption in Porous Materials at High Pressure: Theory and Experiment
journal, December 2002
- Myers, A. L.; Monson, P. A.
- Langmuir, Vol. 18, Issue 26
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
Porous metal–organic-framework nanoscale carriers as a potential platform for drug delivery and imaging
journal, December 2009
- Horcajada, Patricia; Chalati, Tamim; Serre, Christian
- Nature Materials, Vol. 9, Issue 2
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
Computational structure characterisation tools in application to ordered and disordered porous materials
journal, December 2011
- Sarkisov, Lev; Harrison, Alex
- Molecular Simulation, Vol. 37, Issue 15
High-Throughput Characterization of Porous Materials Using Graphics Processing Units
journal, April 2012
- Kim, Jihan; Martin, Richard L.; Rübel, Oliver
- Journal of Chemical Theory and Computation, Vol. 8, Issue 5
The Cambridge Structural Database
journal, April 2016
- Groom, Colin R.; Bruno, Ian J.; Lightfoot, Matthew P.
- Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 2, p. 171-179
An Isoreticular Series of Metal-Organic Frameworks with Dendritic Hexacarboxylate Ligands and Exceptionally High Gas-Uptake Capacity
journal, June 2010
- Yuan, Daqiang; Zhao, Dan; Sun, Daofeng
- Angewandte Chemie International Edition, Vol. 49, Issue 31, p. 5357-5361
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
Exceptional chemical and thermal stability of zeolitic imidazolate frameworks
journal, June 2006
- Park, K. S.; Ni, Z.; Cote, A. P.
- Proceedings of the National Academy of Sciences, Vol. 103, Issue 27, p. 10186-10191
A Metal-Organic Framework with Optimized Open Metal Sites and Pore Spaces for High Methane Storage at Room Temperature
journal, March 2011
- Guo, Zhiyong; Wu, Hui; Srinivas, Gadipelli
- Angewandte Chemie International Edition, Vol. 50, Issue 14
High Gas Sorption and Metal-Ion Exchange of Microporous Metal-Organic Frameworks with Incorporated Imide Groups
journal, October 2010
- Prasad, Thazhe Kootteri; Hong, Dae Ho; Suh, Myunghyun Paik
- Chemistry - A European Journal, Vol. 16, Issue 47
A highly porous flexible Metal–Organic Framework with corundum topology
journal, January 2011
- Grünker, Ronny; Senkovska, Irena; Biedermann, Ralf
- Chem. Commun., Vol. 47, Issue 1
From Microporous to Mesoporous Molecular Sieve Materials and Their Use in Catalysis
journal, October 1997
- Corma, Avelino
- Chemical Reviews, Vol. 97, Issue 6, p. 2373-2420
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
Gate Opening, Diffusion, and Adsorption of CO 2 and N 2 Mixtures in ZIF-8
journal, October 2016
- Chokbunpiam, T.; Fritzsche, S.; Chmelik, C.
- The Journal of Physical Chemistry C, Vol. 120, Issue 41
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
An Adsorbent Performance Indicator as a First Step Evaluation of Novel Sorbents for Gas Separations: Application to Metal–Organic Frameworks
journal, February 2013
- Wiersum, Andrew D.; Chang, Jong-San; Serre, Christian
- Langmuir, Vol. 29, Issue 10
High Separation Capacity and Selectivity of C2 Hydrocarbons over Methane within a Microporous Metal-Organic Framework at Room Temperature
journal, January 2012
- He, Yabing; Zhang, Zhangjing; Xiang, Shengchang
- Chemistry - A European Journal, Vol. 18, Issue 7
Ultramicropore Characterization of Microporous Carbons by Low-Temperature Helium Adsorption
journal, January 1996
- Setoyama, N.; Kaneko, K.; Rodriguez-Reinoso, F.
- The Journal of Physical Chemistry, Vol. 100, Issue 24
Cation-directed syntheses of novel zeolite-like metalloaluminophosphates STA-6 and STA-7 in the presence of azamacrocycle templates
journal, January 2000
- Wright, Paul A.; Maple, Martin J.; Slawin, Alexandra M. Z.
- Journal of the Chemical Society, Dalton Transactions, Issue 8
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
Evaluating metal–organic frameworks for natural gas storage
journal, January 2014
- Mason, Jarad A.; Veenstra, Mike; Long, Jeffrey R.
- Chemical Science, Vol. 5, Issue 1, p. 32-51
Network Approach to Void Percolation in a Pack of Unequal Spheres
journal, August 1996
- van der Marck, S. C.
- Physical Review Letters, Vol. 77, Issue 9
In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species
journal, October 2014
- Martin, Richard L.; Simon, Cory M.; Medasani, Bharat
- The Journal of Physical Chemistry C, Vol. 118, Issue 41
A NbO-type metal–organic framework derived from a polyyne-coupled di-isophthalate linker formed in situ
journal, January 2010
- Zhao, Dan; Yuan, Daqiang; Yakovenko, Andrey
- Chemical Communications, Vol. 46, Issue 23
High pressure adsorption of hydrogen, nitrogen, carbon dioxide and methane on the metal–organic framework HKUST-1
journal, February 2011
- Moellmer, J.; Moeller, A.; Dreisbach, F.
- Microporous and Mesoporous Materials, Vol. 138, Issue 1-3
Gas Storage in Nanoporous Materials
journal, June 2008
- Morris, Russell E.; Wheatley, Paul S.
- Angewandte Chemie International Edition, Vol. 47, Issue 27
In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials
journal, March 2014
- Martin, Richard L.; Simon, Cory M.; Smit, Berend
- Journal of the American Chemical Society, Vol. 136, Issue 13
The pervasive chemistry of metal–organic frameworks
journal, January 2009
- Long, Jeffrey R.; Yaghi, Omar M.
- Chemical Society Reviews, Vol. 38, Issue 5, p. 1213-1214
Percolation and cluster distribution. I. Cluster multiple labeling technique and critical concentration algorithm
journal, October 1976
- Hoshen, J.; Kopelman, R.
- Physical Review B, Vol. 14, Issue 8
Adsorption of CO, CO2 and CH4 on Cu-BTC and MIL-101 metal organic frameworks: Effect of open metal sites and adsorbate polarity
journal, April 2012
- Chowdhury, Pradip; Mekala, Samuel; Dreisbach, Frieder
- Microporous and Mesoporous Materials, Vol. 152
Covalent organic frameworks
journal, January 2012
- Feng, Xiao; Ding, Xuesong; Jiang, Donglin
- Chemical Society Reviews, Vol. 41, Issue 18
The use of nitrogen adsorption for the characterisation of porous materials
journal, August 2001
- Sing, Kenneth
- Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 187-188
Computation of molecular volume
journal, March 1985
- Connolly, Michael L.
- Journal of the American Chemical Society, Vol. 107, Issue 5
Accelerating analysis of void space in porous materials on multicore and GPU platforms
journal, February 2012
- Martin, Richard L.; Donofrio, David D.
- The International Journal of High Performance Computing Applications, Vol. 26, Issue 4
Single-crystal structure validation with the program PLATON
journal, January 2003
- Spek, A. L.
- Journal of Applied Crystallography, Vol. 36, Issue 1, p. 7-13
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
journal, July 2001
- Potoff, Jeffrey J.; Siepmann, J. Ilja
- AIChE Journal, Vol. 47, Issue 7, p. 1676-1682
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
Low-energy regeneration and high productivity in a lanthanide–hexacarboxylate framework for high-pressure CO2–CH4–H2 separation
journal, January 2013
- He, Yabing; Furukawa, Hiroyasu; Wu, Chuande
- Chemical Communications, Vol. 49, Issue 60
Post-Synthetic Reversible Incorporation of Organic Linkers into Porous Metal-Organic Frameworks through Single-Crystal-to-Single-Crystal Transformations and Modification of Gas-Sorption Properties
journal, September 2010
- Park, Hye Jeong; Cheon, Young Eun; Suh, Myunghyun Paik
- Chemistry - A European Journal, Vol. 16, Issue 38
Computational structure characterization tools for the era of material informatics
journal, January 2015
- Sarkisov, Lev; Kim, Jihan
- Chemical Engineering Science, Vol. 121
Porous Polymer Networks: Synthesis, Porosity, and Applications in Gas Storage/Separation
journal, November 2010
- Lu, Weigang; Yuan, Daqiang; Zhao, Dan
- Chemistry of Materials, Vol. 22, Issue 21, p. 5964-5972
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
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
Molecular simulation of adsorption: Gibbs dividing surface and comparison with experiment
journal, May 2001
- Talu, Orhan; Myers, Alan L.
- AIChE Journal, Vol. 47, Issue 5
In(SAr) 3 As a Building Block for 3D and Helical Coordination Polymers
journal, February 2013
- Heine, Johanna; Hołyńska, Małgorzata; Reuter, Marco
- Crystal Growth & Design, Vol. 13, Issue 3