Diffusion of light hydrocarbons in the flexible MIL-53(Cr) metal-organic framework: A combination of quasi-elastic neutron scattering experiments and molecular dynamics simulations

Journal of Physical Chemistry C

Volumn 118, Issue 26, 2014, Pages 14471-14477

  Rosenbach, N ^a,b,c   Jobic, H ^d   Ghoufi, A ^a   Devic, T ^e   Koza, M M ^f   Ramsahye, N ^a   Mota, C J ^c   Serre, C ^e   Maurin, G ^a  

^a CNRS   (France)

^b Laboratory of Research in Environmental Biotechnology   (Brazil)

^c FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^d UNIVERSITÉ LYON 1   (France)

^e UNIVERSITÉ DE VERSAILLES SAINT QUENTIN EN YVELINES   (France)

^f INSTITUT LAUE LANGEVIN   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BUTANE; CRYSTALLINE MATERIALS; DIFFUSION; ETHANE; HYDROCARBONS; MOLECULAR DYNAMICS; NEUTRON SCATTERING; PROPANE;

DIFFUSION BEHAVIOR; GLOBAL TRANSLATIONAL MOTION; METAL ORGANIC FRAMEWORK; MOLECULAR DYNAMICS SIMULATIONS; NEUTRON MEASUREMENTS; QUASI ELASTIC NEUTRON SCATTERING; ROTATIONAL DYNAMICS; STRUCTURAL FLEXIBILITIES;

CHROMIUM;

EID: 84903754599     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp504900q     Document Type: Article

References (51)

1. Leffler, W. L. Petroleum Refining in Nontechnical Language, 4th ed.; PennWell: Tulsa, OK, 2008.
2. Zimmerman, H.; Walzi, R. Ethylene. In Ullman's Encyclopedia of Industrial Chemistry, Electronic Release; Wiley-VCH: Weinheim, 2012.
3. Yoon, J. W.; Seo, Y.-K.; Hwang, Y. K.; Chang, J.-S.; Leclerc, H.; Wuttke, S.; Bazin, P.; Vimont, A.; Daturi, M.; Bloch, E. Controlled Reducibility of a Metal-Organic Framework with Coordinatively Unsaturated Sites for Preferential Gas Sorption Angew. Chem., Int. Ed. 2010, 49, 5949-5952
4. Denayer, J. F. M.; Devriese, L. I.; Couck, S.; Martens, J.; Singh, R.; Webley, P. A.; Baron, G. V. Cage and Window Effects in the Adsorption of n -Alkanes on Chabazite and SAPO-34 J. Phys. Chem. C 2008, 112, 16593-16599
5. Jiang, J.; Sandler, S. I.; Schenk, M.; Smit, B. Adsorption and Separation of Linear and Branched Alkanes on Carbon Nanotube Bundles from Configurational-Bias Monte Carlo Simulation Phys. Rev. B 2005, 72, 45447
6. Herm, Z. R.; Bloch, E. D.; Long, J. R. Hydrocarbon Separations in Metal-Organic Frameworks Chem. Mater. 2014, 26, 323-338
7. Bloch, E. D.; Queen, W. L.; Krishna, R.; Zadrozny, J. M.; Brown, C. M.; Long, J. R. Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites Science 2012, 335, 1606-1610
8. Duan, X.; Zhang, Q.; Cai, J.; Yang, Y.; Cui, Y.; He, Y.; Wu, C.; Krishna, R.; Chen, B.; Qian, G. A New Metal-Organic Framework with Potential for Adsorptive Separation of Methane from Carbon Dioxide, Acetylene, Ethylene, and Ethane Established by Simulated Breakthrough Experiments J. Mater. Chem. A 2014, 2, 2628-2633
9. Bae, Y.-S.; Lee, C. Y.; Kim, K. C.; Farha, O. K.; Nickias, P.; Hupp, J. T.; Nguyen, S. T.; Snurr, R. Q. High Propene/Propane Selectivity in Isostructural Metal-Organic Frameworks with High Densities of Open Metal Sites Angew. Chem., Int. Ed. 2012, 51, 1857-1860
10. He, Y.; Zhang, Z.; Xiang, S.; Fronczek, F. R.; Krishna, R.; Chen, B. A Robust Doubly Interpenetrated Metal-Organic Framework Constructed From a Novel Aromatic Tricarboxylate for Highly Selective Separation of Small Hydrocarbons Chem. Commun. 2012, 48, 6493-6495
11. Van den Bergh, J.; Gucuyener, C.; Pidko, E. A.; Hensen, E. J. M.; Gascon, J.; Kapteijn, F. Understanding the Anomalous Paraffin Selectivity of ZIF-7 in the Separation of Light Alkane/Alkene Mixtures Chem.-Eur. J. 2011, 17, 8832
12. Rosenbach, N., Jr.; Ghoufi, A.; Deroche, I.; Llewellyn, P. L.; Devic, T.; Bourrelly, S.; Serre, C.; Ferey, G.; Maurin, G. Adsorption of Light Hydrocarbons in the Flexible MIL-53(Cr) and Rigid MIL-47(V) Metal-Organic Frameworks: A Combination of Molecular Simulations and Microcalorimetry/ Gravimetry Measurements Phys. Chem. Chem. Phys. 2010, 12, 6428-6437
13. Gutierrez-Sevillano, J. J.; Vicent-Luna, J. M.; Dubbeldam, D.; Ćalero, S. Molecular Mechanisms for Adsorption in Cu-BTC Metal Organic Framework J. Phys. Chem. C 2013, 117, 11357
14. Dubbeldam, D.; Krishna, R.; Calero, S.; Yazaydin, A. O. Computer-Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers Angew. Chem., Int. Ed. 2012, 51, 11867-11871
15. Férey, G. Hybrid Porous Solids: Past, Present, Future Chem. Soc. Rev. 2008, 37, 191-214
16. Cohen, S. M. Postsynthetic Methods for the Functionalization of Metal-Organic Frameworks Chem. Rev. 2012, 8, 970-1000
17. Stock, N.; Biswas, S. Synthesis of Metal-Organic Frameworks (MOFs): Routes to Various MOF Topologies, Morphologies, and Composites Chem. Rev. 2012, 8, 933-969
18. Skoulidas, A. I.; Sholl, D. S. Self-Diffusion and Transport Diffusion of Light Gases in Metal-Organic Framework Materials Assessed Using Molecular Dynamics Simulations J. Phys. Chem. B 2005, 109, 15760-15768
19. Stallmach, F.; Groger, S.; Kunzel, V.; Kaerger, J.; Yaghi, O.; Hesse, M.; Muller, U. NMR Studies on the Diffusion of Hydrocarbons on the Metal-Organic Framework Material MOF-5 Angew. Chem., Int. Ed. 2006, 45, 2123-2126
20. Rosenbach, N.; Jobic, H.; Ghoufi, A.; Salles, F.; Maurin, G.; Bourrelly, S.; Llewellyn, P. L.; Devic, T.; Serre, C.; Férey, G. Quasi-Elastic Neutron Scattering and Molecular Dynamics Study of Methane Diffusion in Metal Organic Frameworks MIL-47(V) and MIL-53(Cr) Angew. Chem., Int. Ed. 2008, 47, 6611-6615
21. Jobic, H.; Rosenbach, N.; Ghoufi, A.; Kolokolov, D. I.; Yot, P. G.; Devic, T.; Serre, C.; Férey, G.; Maurin, G. Unusual Chain-Length Dependence of the Diffusion of N-Alkanes in the Metal-Organic Framework MIL-47(V): The Blowgun Effect Chem.-Eur. J. 2010, 16, 10337-10341
22. 4 within the Porous Zirconium Terephthalate UiO-66(Zr): A Synergic Combination of Neutron Scattering Measurements and Molecular Simulations Chem.-Eur. J. 2011, 17, 8882-8889
23. Babarao, R.; Tong, Y. H.; Jiang, J. W. Molecular Insight into Adsorption and Diffusion of Alkane Isomer Mixtures in Metal-Organic Frameworks J. Phys. Chem. B 2009, 113, 9129-9136
24. Krishna, R.; Van Baten, J. M. Highlighting a Variety of Unusual Characteristics of Adsorption and Diffusion in Microporous Materials Induced by Clustering of Guest Molecules Langmuir 2010, 26, 8450-8463
25. Seehamart, K.; Nanok, T.; Kärger, J.; Chmelik, C.; Krishna, R.; Fritzsche, S. Investigating the Reasons for the Significant Influence of Lattice Flexibility on Self-Diffusivity of Ethane in Zn(tbip) Microporous Mesoporous Mater. 2010, 130, 92-96
26. Chmelik, C.; Kaerger, J.; Wiebcke, M.; Caro, J.; Van Baten, J. M.; Krishna, R. Adsorption and Diffusion of Alkanes in CuBTC Crystals Investigated Using FTIR Microscopy and Molecular Simulations Microporous Mesoporous Mater. 2009, 117, 22-32
27. 4 Gas Mixture within the Porous Zirconium Terephthalate UiO-66(Zr): A Joint Experimental and Modeling Approach J. Phys. Chem. C 2011, 115, 13768-13774
28. 2 in the Highly Flexible Metal-Organic Framework MIL-53(Cr) Angew. Chem., Int. Ed. 2009, 121, 8485-8489
29. 2 in the Metal-Organic Framework MIL-47(V) Explored by Quasi-Elastic Neutron Scattering Experiments and Molecular Dynamics Simulations ACS Nano 2010, 4, 143-152
30. y J. Am. Chem. Soc. 2002, 124, 13519-13526
31. 4 Mixtures in the Highly Flexible MIL-53(Cr) MOF J. Am. Chem. Soc. 2009, 131, 17490-17499
32. Ghoufi, A.; Maurin, G. Hybrid Monte Carlo Simulations Combined with a Phase Mixture Model to Predict the Structural Transitions of a Porous Metal-Organic Framework Material upon Adsorption of Guest Molecules J. Phys. Chem. C 2010, 114, 6496-6502
33. 4 J. Am. Chem. Soc. 2009, 131, 6326-6327
34. Horcajada, P.; Gref, R.; Baati, T.; Allan, P. K.; Maurin, G.; Couvreur, P.; Férey, G.; Morris, R. E.; Serre, C. Metal-Organic Frameworks in Biomedicine Chem. Rev. 2012, 112, 1232-1268
35. Serra-Crespo, P.; Stavitski, E.; Kapteijn, F.; Gascon, J. High Compressibility of a Flexible Metal-Organic-Framework RSC Adv. 2012, 2, 5051-5053
36. Beurroies, I.; Boulhout, M.; Llewellyn, P. L.; Kuchta, B.; Férey, G.; Serre, C.; Denoyel, R. Using Pressure to Provoke the Structural Transition of Metal-Organic Frameworks Angew. Chem., Int. Ed. 2010, 49, 7526-7529
37. Ghoufi, A.; Subercaze, A.; Ma, Q.; Yot, P. G.; Ke, Y.; Puente Orench, I.; Devic, T.; Guillerm, V.; Zhong, C.; Serre, C. Comparative Guest, Thermal, and Mechanical Breathing of the Porous Metal Organic Framework MIL-53(Cr): A Computational Exploration Supported by Experiments J. Phys. Chem. C 2012, 116, 13289
38. Ma, Q.; Yang, Q.; Ghoufi, A.; Lei, M.; Férey, G.; Zhong, C.; Maurin, G. Guest-Modulation of the Mechanical Properties of Flexible Porous Metal Organic Frameworks J. Mater. Chem. A 2014, 10.1039/C4TA00622D
39. Llewellyn, P. L.; Horcajada, P.; Maurin, G.; Devic, T.; Rosenbach, N.; Bourrelly, S.; Serre, C.; Vincent, D.; Loera-Serna, S.; Filinchuk, Y. Prediction of the Conditions for Breathing of Metal Organic Framework Materials Using a Combination of X-ray Powder Diffraction, Microcalorimetry, and Molecular Simulation J. Am. Chem. Soc. 2008, 130, 12808-12814
40. Bourrelly, S.; Moulin, B.; Rivera, A.; Maurin, G.; Devautour-Vinot, S.; Serre, C.; Devic, T.; Horcajada, P.; Vimont, A.; Clet, G. Explanation of the Adsorption of Polar Vapors in the Highly Flexible Metal Organic Framework MIL-53(Cr) J. Am. Chem. Soc. 2010, 132, 9488-9498
41. 2 Adsorption Adv. Mater. 2007, 19, 2246-2251
42. 2 Adsorption in the MIL-53 (Al) System Phys. Chem. Chem. Phys. 2007, 9, 1059-1063
43. Oie, T.; Maggiora, T. M.; Christoffersen, R. E.; Duchamp, D. J. Development of a Flexible Intramolecular and Intermolecular Empirical Potential Function for Large Molecular-Systems Int. J. Quantum Chem. 1981, 8, 1-47
44. Mayo, S. L.; Olafson, B. D.; Goddard, W. A. DREIDING: A Generic Force Field for Molecular Simulations J. Phys. Chem. 1990, 94, 8897-8909
45. Smith, W.; Forester, T. R. DL-POLY-2.0: A General-Purpose Parallel Molecular Dynamics Simulation Package J. Mol. Graphics 1996, 14, 136-141
46. Frenkel, D.; Smit, B. Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed.; Academic Press: San Diego, CA, 2001.
47. Yang, Q.; Zhong, C. Molecular Simulation of Carbon Dioxide/Methane/ Hydrogen Mixture Adsorption in Metal-Organic Frameworks J. Phys. Chem. B 2006, 110, 17776-17783
48. Yang, Q.; Liu, D.; Zhong, C.; Li, J.-R. Development of Computational Methodologies for Metal-Organic Frameworks and Their Application in Gas Separations Chem. Rev. 2013, 113, 8261-8323
49. Beerdsen, E.; Smit, B.; Dubbeldam, D. Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems Phys. Rev. Lett. 2004, 93, 248301
50. Jobic, H.; Theodorou, D. Quasi-Elastic Neutron Scattering and Molecular Dynamics Simulation as Complementary Techniques for Studying Diffusion in Zeolites Microporous Mesoporous Mater. 2007, 102, 21-50
51. Jobic, H.; Hahn, K.; Kärger, J.; Bée, M.; Tuel, A.; Noack, M.; Girnus, I.; Kearley, G. J. Unidirectional and Single-File Diffusion of Molecules in One-Dimensional Channel Systems. A Quasi-Elastic Neutron Scattering Study J. Phys. Chem. B 1997, 101, 5834-5841