Direct structural evidence of commensurate-to-incommensurate transition of hydrocarbon adsorption in a microporous metal organic framework

Banerjee, Debasis; Wang, Hao; Gong, Qihan; Plonka, Anna M.; Jagiello, Jacek; Wu, Haohan; Woerner, William R.; Emge, Thomas J.; Olson, David H.; Parise, John B.; Li, Jing

doi:10.1039/c5sc03685b

Direct structural evidence of commensurate-to-incommensurate transition of hydrocarbon adsorption in a microporous metal organic framework

Journal Article · Tue Oct 27 00:00:00 EDT 2015 · Chemical Science

DOI:https://doi.org/10.1039/c5sc03685b· OSTI ID:1435588

Banerjee, Debasis ^[1]; Wang, Hao ^[2]; Gong, Qihan ^[2]; Plonka, Anna M. ^[3]; Jagiello, Jacek ^[4]; Wu, Haohan ^[2]; Woerner, William R. ^[3]; Emge, Thomas J. ^[2]; Olson, David H. ^[2]; Parise, John B. ^[3]; Li, Jing ^[2]

Rutgers Univ., Piscataway, NJ (United States); Rutgers University
Rutgers Univ., Piscataway, NJ (United States)
Stony Brook Univ., Stony Brook, NY (United States)
Micromeritics Instrument Corp., Norcross, GA (United States)

Here, the efficiency of physisorption-based separation of gas-mixtures depends on the selectivity of adsorbent which is directly linked to size, shape, polarizability and other physical properties of adsorbed molecules. Commensurate adsorption is an interesting and important adsorption phenomenon, where the adsorbed amount, location, and orientation of an adsorbate are commensurate with the crystal symmetry of the adsorbent. Understanding this phenomenon is important and beneficial as it can provide vital information about adsorbate–adsorbent interaction and adsorption–desorption mechanism. So far, only sporadic examples of commensurate adsorption have been reported in porous materials such as zeolites and metal organic frameworks (MOFs). In this work we show for the first time direct structural evidence of commensurate-to-incommensurate transition of linear hydrocarbon molecules (C₂–C7) in a microporous MOF, by employing a number of analytical techniques including single crystal X-ray diffraction (SCXRD), in situ powder X-ray diffraction coupled with differential scanning calorimetry (PXRD-DSC), gas adsorption and molecular simulations.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Texas, Dallas, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: FG02-08ER46491

OSTI ID:: 1435588

Journal Information:: Chemical Science, Journal Name: Chemical Science Journal Issue: 1 Vol. 7; ISSN 2041-6520; ISSN CSHCBM

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (38)

Multifunctional Microporous MOFs Exhibiting Gas/Hydrocarbon Adsorption Selectivity, Separation Capability and Three-Dimensional Magnetic Ordering Li, Kunhao; Olson, David H.; Lee, Jeong Yong Advanced Functional Materials, Vol. 18, Issue 15, p. 2205-2214 https://doi.org/10.1002/adfm.200800058	journal	August 2008
Multicomponent hydrogen/hydrocarbon separation by MFI-type zeolite membranes Dong, Junhang; Lin, Y. S.; Liu, Wei AIChE Journal, Vol. 46, Issue 10, p. 1957-1966 https://doi.org/10.1002/aic.690461008	journal	October 2000
High Propene/Propane Selectivity in Isostructural Metal-Organic Frameworks with High Densities of Open Metal Sites Bae, Youn-Sang; Lee, Chang Yeon; Kim, Ki Chul Angewandte Chemie, Vol. 124, Issue 8 https://doi.org/10.1002/ange.201107534	journal	January 2012
Mechanism of Carbon Dioxide Adsorption in a Highly Selective Coordination Network Supported by Direct Structural Evidence Plonka, Anna M.; Banerjee, Debasis; Woerner, William R. Angewandte Chemie, Vol. 125, Issue 6 https://doi.org/10.1002/ange.201207808	journal	December 2012
Commensurate Freezing ofn-Alkanes in Silicalite van Well, Willy J. M.; Wolthuizen, Jillus P.; Smit, Berend Angewandte Chemie International Edition in English, Vol. 34, Issue 22 https://doi.org/10.1002/anie.199525431	journal	December 1995
High Propene/Propane Selectivity in Isostructural Metal-Organic Frameworks with High Densities of Open Metal Sites Bae, Youn-Sang; Lee, Chang Yeon; Kim, Ki Chul Angewandte Chemie International Edition, Vol. 51, Issue 8, p. 1857-1860 https://doi.org/10.1002/anie.201107534	journal	January 2012
Mechanism of Carbon Dioxide Adsorption in a Highly Selective Coordination Network Supported by Direct Structural Evidence Plonka, Anna M.; Banerjee, Debasis; Woerner, William R. Angewandte Chemie International Edition, Vol. 52, Issue 6 https://doi.org/10.1002/anie.201207808	journal	December 2012
Structures of organic sorption complexes of zeolites Zhen, Shenyan; Seff, Karl Microporous and Mesoporous Materials, Vol. 39, Issue 1-2 https://doi.org/10.1016/S1387-1811(00)00154-2	journal	September 2000
Adsorption of propane, propylene and isobutane on a metal–organic framework: Molecular simulation and experiment Lamia, Nabil; Jorge, Miguel; Granato, Miguel A. Chemical Engineering Science, Vol. 64, Issue 14, p. 3246-3259 https://doi.org/10.1016/j.ces.2009.04.010	journal	July 2009
A Calcium Coordination Framework Having Permanent Porosity and High CO ₂ /N ₂ Selectivity Banerjee, Debasis; Zhang, Zhijuan; Plonka, Anna M. Crystal Growth & Design, Vol. 12, Issue 5 https://doi.org/10.1021/cg300274n	journal	March 2012
Structural Investigation of Silicalite-I Loaded with n -Hexane by X-ray Diffraction, ²⁹ Si MAS NMR, and Molecular Modeling Morell, Heiko; Angermund, Klaus; Lewis, Andrew R. Chemistry of Materials, Vol. 14, Issue 5 https://doi.org/10.1021/cm011267f	journal	May 2002
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
Deconstructing the Crystal Structures of Metal–Organic Frameworks and Related Materials into Their Underlying Nets O’Keeffe, Michael; Yaghi, Omar M. Chemical Reviews, Vol. 112, Issue 2, p. 675-702 https://doi.org/10.1021/cr200205j	journal	September 2011
Commensurate Adsorption of Hydrocarbons and Alcohols in Microporous Metal Organic Frameworks Wu, Haohan; Gong, Qihan; Olson, David H. Chemical Reviews, Vol. 112, Issue 2 https://doi.org/10.1021/cr200216x	journal	September 2011
Synthesis of Metal-Organic Frameworks (MOFs): Routes to Various MOF Topologies, Morphologies, and Composites Stock, Norbert; Biswas, Shyam Chemical Reviews, Vol. 112, Issue 2 https://doi.org/10.1021/cr200304e	journal	September 2011
Carbon Dioxide Capture in Metal–Organic Frameworks Sumida, Kenji; Rogow, David L.; Mason, Jarad A. Chemical Reviews, Vol. 112, Issue 2, p. 724-781 https://doi.org/10.1021/cr2003272	journal	September 2011
Introduction to Metal–Organic Frameworks Zhou, Hong-Cai; Long, Jeffrey R.; Yaghi, Omar M. Chemical Reviews, Vol. 112, Issue 2, p. 673-674 https://doi.org/10.1021/cr300014x	journal	September 2011
A theoretical and NMR study of p-xylene sorption into ZSM-5 Reischman, P. Thomas; Schmitt, Kirk D.; Olson, David H. The Journal of Physical Chemistry, Vol. 92, Issue 18 https://doi.org/10.1021/j100329a021	journal	September 1988
Crystal structure and structure-related properties of ZSM-5 Olson, D. H.; Kokotailo, G. T.; Lawton, S. L. The Journal of Physical Chemistry, Vol. 85, Issue 15 https://doi.org/10.1021/j150615a020	journal	July 1981
Molecular Meccano. 2. Self-Assembly of [n]Catenanes Amabilino, David B.; Ashton, Peter R.; Brown, Christopher L. Journal of the American Chemical Society, Vol. 117, Issue 4 https://doi.org/10.1021/ja00109a011	journal	February 1995
Fluorous Metal–Organic Frameworks with Superior Adsorption and Hydrophobic Properties toward Oil Spill Cleanup and Hydrocarbon Storage Yang, Chi; Kaipa, Ushasree; Mather, Qian Zhang Journal of the American Chemical Society, Vol. 133, Issue 45, p. 18094-18097 https://doi.org/10.1021/ja208408n	journal	November 2011
Saturated Hydrocarbon−Benzene Complexes: Theoretical Study of Cooperative CH/π Interactions Ran, Jiong; Wong, Ming Wah The Journal of Physical Chemistry A, Vol. 110, Issue 31 https://doi.org/10.1021/jp0555403	journal	August 2006
Crystal Structures of the Ethylene and Acetylene Sorption Complexes of Fully Ca ²⁺ -Exchanged Zeolite X Jang, Se Bok; Jeong, Mi Suk; Kim, Yang The Journal of Physical Chemistry B, Vol. 101, Issue 16 https://doi.org/10.1021/jp9639612	journal	April 1997
Commensurate ‘freezing’ of alkanes in the channels of a zeolite Smit, Berend; Maesen, Theo L. M. Nature, Vol. 374, Issue 6517 https://doi.org/10.1038/374042a0	journal	March 1995
Highly controlled acetylene accommodation in a metal–organic microporous material Matsuda, Ryotaro; Kitaura, Ryo; Kitagawa, Susumu Nature, Vol. 436, Issue 7048 https://doi.org/10.1038/nature03852	journal	July 2005
X-ray analysis on the nanogram to microgram scale using porous complexes Inokuma, Yasuhide; Yoshioka, Shota; Ariyoshi, Junko Nature, Vol. 495, Issue 7442 https://doi.org/10.1038/nature11990	journal	March 2013
Direct detection of CH/π interactions in proteins Plevin, Michael J.; Bryce, David L.; Boisbouvier, Jérôme Nature Chemistry, Vol. 2, Issue 6 https://doi.org/10.1038/nchem.650	journal	May 2010
Unique gas and hydrocarbon adsorption in a highly porous metal-organic framework made of extended aliphatic ligands Li, Kunhao; Lee, JeongYong; Olson, David H. Chemical Communications, Issue 46 https://doi.org/10.1039/b814498b	journal	January 2008
An amine-functionalized metal organic framework for preferential CO2 adsorption at low pressures Vaidhyanathan, Ramanathan; Iremonger, Simon S.; Dawson, Karl W. Chemical Communications, Issue 35 https://doi.org/10.1039/b911481e	journal	January 2009
Effect of ligand geometry on selective gas-adsorption: the case of a microporous cadmium metal organic framework with a V-shaped linker Plonka, Anna M.; Banerjee, Debasis; Woerner, William R. Chemical Communications, Vol. 49, Issue 63 https://doi.org/10.1039/c3cc43299h	journal	January 2013
Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn) Geier, Stephen J.; Mason, Jarad A.; Bloch, Eric D. Chemical Science, Vol. 4, Issue 5 https://doi.org/10.1039/c3sc00032j	journal	January 2013
A molecular simulation study of commensurate–incommensurate adsorption of n -alkanes in cobalt formate frameworks Krishna, R.; van Baten, J. M. Molecular Simulation, Vol. 35, Issue 12-13 https://doi.org/10.1080/08927020902744672	journal	October 2009
High-resolution x-ray-scattering study of the commensurate-incommensurate transition of monolayer Kr on graphite Stephens, Peter W.; Heiney, Paul A.; Birgeneau, Robert J. Physical Review B, Vol. 29, Issue 6 https://doi.org/10.1103/PhysRevB.29.3512	journal	March 1984
Commensurate-incommensurate and rotational transitions of monolayer xenon on single-crystal graphite Hong, Hawoong; Peters, C. J.; Mak, A. Physical Review B, Vol. 36, Issue 13 https://doi.org/10.1103/PhysRevB.36.7311	journal	November 1987
Incommensurate Diffusion in Confined Systems Dubbeldam, D.; Calero, S.; Maesen, T. L. M. Physical Review Letters, Vol. 90, Issue 24 https://doi.org/10.1103/PhysRevLett.90.245901	journal	June 2003
Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites Bloch, E. D.; Queen, W. L.; Krishna, R. Science, Vol. 335, Issue 6076, p. 1606-1610 https://doi.org/10.1126/science.1217544	journal	March 2012
Sugar and signal-transducer binding sites of the Escherichia coli galactose chemoreceptor protein Vyas, N.; Vyas, M.; Quiocho, F. Science, Vol. 242, Issue 4883 https://doi.org/10.1126/science.3057628	journal	December 1988
CH/ π Interaction in the Crystal Structure of Organic Compounds. A Database Study Umezawa, Yoji; Tsuboyama, Sei; Honda, Kazumasa Bulletin of the Chemical Society of Japan, Vol. 71, Issue 5 https://doi.org/10.1246/bcsj.71.1207	journal	May 1998

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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
Enhancing the stability and porosity of penetrated metal–organic frameworks through the insertion of coordination sites Feng, Rui; Jia, Yan-Yuan; Li, Zhao-Yang Chemical Science, Vol. 9, Issue 4 https://doi.org/10.1039/c7sc04192f	journal	January 2018
Fine-tuning of nano-traps in a stable metal–organic framework for highly efficient removal of propyne from propylene Wen, Hui-Min; Li, Libo; Lin, Rui-Biao Journal of Materials Chemistry A, Vol. 6, Issue 16 https://doi.org/10.1039/c8ta00598b	journal	January 2018
Recent advances and opportunities in the treatment of hydrocarbons and oils: Metal-organic frameworks-based approaches Kumar, Vanish; Vellingiri, Kowsalya; Kukkar, Deepak Critical Reviews in Environmental Science and Technology, Vol. 49, Issue 7 https://doi.org/10.1080/10643389.2018.1554402	journal	January 2019

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Direct structural evidence of commensurate-to-incommensurate transition of hydrocarbon adsorption in a microporous metal organic framework

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