Accurate model for predicting adsorption of olefins and paraffins on MOFs with open metal sites

Industrial and Engineering Chemistry Research

Volumn 53, Issue 40, 2014, Pages 15475-15487

  Jorge, Miguel ^a   Fischer, Michael ^b,c   Gomes, José R B ^d   Siquet, Christophe ^e   Santos, João C ^e   Rodrigues, Alírio E ^e  

^a UNIVERSITY OF STRATHCLYDE   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c UNIVERSITY OF BREMEN   (Germany)

^d UNIVERSITY OF AVEIRO   (Portugal)

^e UNIVERSITY OF PORTO   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CARBON; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ETHYLENE; IMPURITIES; METAL-ORGANIC FRAMEWORKS; METALS; MOLECULAR MODELING; MONTE CARLO METHODS; ORGANIC POLYMERS; ORGANOMETALLICS; PARAFFINS; QUANTUM THEORY; SEPARATION;

CARBON-CARBON DOUBLE BONDS; CO-ORDINATIVELY UNSATURATED; GRAND CANONICAL MONTE CARLO SIMULATION; METALORGANIC FRAMEWORKS (MOFS); MOLECULAR SIMULATIONS; PREDICTIVE ABILITIES; QUANTUM MECHANICAL; UNSATURATED METALS;

PREDICTIVE ANALYTICS;

EID: 84903723211     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie500310c     Document Type: Article

References (72)

1. Bryan, P. F. Removal of propylene from fuel-grade propane Sep. Pur. Rev. 2004, 33, 157
2. Rege, S. U.; Yang, R. T. Propane/propylene separation by pressure swing adsorption: sorbent comparison and multiplicity of cyclic steady states Chem. Eng. Sci. 2002, 57, 1139
3. Grande, C. A.; Rodrigues, A. E. Propane/propylene separation by pressure swing adsorption using zeolite 4A Ind. Eng. Chem. Res. 2005, 44, 8815
4. Sá Gomes, P.; Lamia, N.; Rodrigues, A. E. Design of a gas phase simulated moving bed for propane/propylene separation Chem. Eng. Sci. 2009, 64, 1336
5. Bae, Y.; 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
6. Rowsell, J. L. C.; Yaghi, O. M. Metal-organic frameworks: a new class of porous materials Microporous Mesoporous Mater. 2004, 73, 3
7. Ferey, G.; Mellot-Draznieks, C.; Serre, C.; Millange, F.; Dutour, J.; Surble, S.; Margiolaki, I. A chromium terephthalate-based solid with unusually large pore volumes and surface area Science 2005, 309, 2040
8. Bourrelly, S.; Llewellyn, P. L.; Serre, C.; Millange, F.; Loiseau, T.; Ferey, G. Different adsorption behaviors of methane and carbon dioxide in the isotypic nanoporous metal terephthalates MIL-53 and MIL-47 J. Am. Chem. Soc. 2005, 127, 13519
9. 2(dhtp): the important role of open metal sites J. Am. Chem. Soc. 2009, 131, 4995
10. 4 Chem. Commun. 2009, 18, 2493
11. Herm, Z. R.; Bloch, E. D.; Long, J. R. Hydrocarbon Separations in Metal-Organic Frameworks Chem. Mater. 2014, 26, 323-338
12. Dincə, M.; Long, J. R. Hydrogen storage in microporous metal-organic frameworks with exposed metal sites Angew. Chem., Int. Ed. 2008, 47, 6766
13. 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
14. 2] (BTC=benzene-1,3,5-tricarboxylate) Chem.-Eur. J. 2006, 12, 7353
15. n Science 1999, 283, 1148
16. Wilmer, C. E.; Leaf, M.; Lee, C. Y.; Farha, O. K.; Hauser, B. G.; Hupp, J. T.; Snurr, R. Q. Large-scale screening of hypothetical metal-organic frameworks Nature Chem. 2012, 4, 83
17. 2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges J. Am. Chem. Soc. 2012, 134, 4313
18. 2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations Chem.-Eur. J. 2010, 16, 1560
19. Fischer, M.; Gomes, J. R. B.; Jorge, M. Computational approaches to study adsorption in MOFs with unsaturated metal sites Mol. Simul. 2014, 40, 537
20. Lamia, N.; Jorge, M.; Granato, M. A.; Almeida Paz, F. A.; Chevreau, H.; Rodrigues, A. E. Adsorption of propane, propylene and isobutane on a metal-organic framework: Molecular simulation and experiment Chem. Eng. Sci. 2009, 64, 3246
21. Jorge, M.; Lamia, N.; Rodrigues, A. E. Molecular simulation of propane/propylene separation on the metal-organic framework CuBTC Colloids Surf., A 2010, 357, 27
22. Nicholson, T. M.; Bhatia, S. K. Role of the Electrostatic Effects in the Pure Component and Binary Adsorption of Ethylene and Ethane in Cu-Tricarboxylate Metal-organic Frameworks Adsorpt. Sci. Technol. 2007, 25, 607
23. Wang, S. Y.; Yang, Q. Y.; Zhong, C. L. Adsorption and separation of binary mixtures in a metal-organic framework Cu-BTC: A computational study Sep. Purif. Technol. 2008, 60, 30
24. Jorgensen, W. L.; Tirado-Rives, J. J. Am. Chem. Soc. 1988, 110, 1657
25. Wang, Q.; Shen, D.; Bülow, M.; Lau, M.; Deng, S.; Fitch, F. R.; Lemcoff, N. O.; Semanscin, J. Metallo-organic molecular sieve for gas separation and purification Microporous Mesoporous Mater. 2002, 55, 217
26. Martin, M. G.; Siepmann, J. I. Transferable potentials for phase equilibria. 1. United-atom description of n -alkanes J. Phys. Chem. B 1998, 102, 2569
27. Wick, C. D.; Martin, M. G.; Siepmann, J. I. Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes J. Phys. Chem. B 2000, 104, 8008
28. Gutiérrez-Sevillano, J. J.; Vicent-Luna, J. M.; Dubbeldam, D.; Calero, S. Molecular Mechanisms for Adsorption in Cu-BTC Metal Organic Framework J. Phys. Chem. C 2013, 117, 11357
29. Mayo, S. L.; Olafson, B. D.; Goddard, W. A., III DREIDING: a generic force field for molecular simulations J. Phys. Chem. 1990, 94, 8897
30. 2 separation: Insights from molecular simulations ChemPhysChem 2010, 11, 2220
31. Fischer, M.; Kuchta, B.; Firlej, L.; Hoffmann, F.; Fröba, M. Accurate prediction of hydrogen adsorption in metal-organic frameworks with unsaturated metal sites via a combined density-functional theory and molecular mechanics approach J. Phys. Chem. C 2010, 114, 19116
32. Fischer, M.; Gomes, J. R. B.; Fröba, M.; Jorge, M. Modeling Adsorption in Metal-Organic Frameworks with Open Metal Sites: Propane/Propylene Separations Langmuir 2012, 28, 8537
33. Chen, L.; Grajciar, L.; Nachtigall, P.; Düren, T. Accurate prediction of methane adsorption in a metal-organic framework with unsaturated metal sites by direct implementation of an ab initio derived potential energy surface in GCMC simulation J. Phys. Chem. C 2011, 115, 23074
34. Chen, L.; Morrison, C. A.; Düren, T. Improving Predictions of Gas Adsorption in Metal-Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations J. Phys. Chem. C 2012, 116, 18899
35. Dzubak, A. L.; Lin, L.-C.; Kim, J.; Swisher, J. A.; Poloni, R.; Maximoff, S. N.; Smit, B.; Gagliardi, L. Ab initio carbon capture in open-site metal-organic frameworks Nature Chem. 2012, 4, 810
36. Norman, G. E.; Filinov, V. S. Investigations of phase transitions by a Monte-Carlo method High Temp. 1969, 7, 216
37. Peng, D.; Robinson, D. B. A new two-constant equation of state Ind. Eng. Chem. Fundam. 1976, 15, 59
38. Myers, A. L.; Monson, P. A. Adsorption in porous materials at high pressure: Theory and experiment Langmuir 2002, 18, 10261
39. Delley, B. An all-electron numerical method for solving the local density functional for polyatomic molecules J. Chem. Phys. 1990, 92, 508
40. 3 approach J. Chem. Phys. 2000, 113, 7756
41. Materials Studio Version 5.5; Accelrys Inc.: San Diego, 2011.
42. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865
43. 2: A spatially periodic density functional theory study J. Chem. Phys. 2010, 133, 094509
44. 2: An in situ neutron diffraction study Microporous Mesoporous Mater. 2010, 136, 50
45. Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations J. Am. Chem. Soc. 1992, 114, 10024
46. Düren, T.; Sarkisov, L.; Yaghi, O. M.; Snurr, R. Q. Design of new materials for methane storage Langmuir 2004, 20, 2683
47. Dubbeldam, D.; Calero, S.; Vlugt, T. J. H.; Krishna, R.; Maesen, T. L. M.; Smit, B. United atom force field for alkanes in nanoporous materials J. Phys. Chem. B 2004, 108, 12301
48. Jakobtorweihen, S.; Hansen, N.; Keil, F. Molecular simulation of alkene adsorption in zeolites Mol. Phys. 2005, 103, 471
49. Granato, M. A.; Vlugt, T. J. H.; Rodrigues, A. E. Molecular simulation of propane-propylene binary adsorption equilibrium in zeolite 13X Ind. Eng. Chem. Res. 2007, 46, 7239
50. Granato, M. A.; Lamia, N.; Vlugt, T. J. H.; Rodrigues, A. E. Adsorption equilibrium of isobutane and 1-butene in zeolite 13X by molecular simulation Ind. Eng. Chem. Res. 2008, 47, 6166
51. Campaná, C.; Mussard, B.; Woo, T. K. Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional J. Chem. Theory Comput. 2009, 5, 2866
52. Dion, M.; Rydberg, H.; Schroder, E.; Langreth, D. C.; Lundqvist, B. I. Van der Waals density functional for general geometries Phys. Rev. Lett. 2004, 92, 246401
53. Johnson, E. R.; Mackie, I. D.; DiLabio, G. A. Dispersion interactions in density-functional theory J. Phys. Org. Chem. 2009, 22, 1127
54. Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27, 1787
55. Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. A long-range correction scheme for generalized-gradient-approximation exchange functionals J. Chem. Phys. 2001, 115, 3540
56. Chai, J. -D.; Head-Gordon, M. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections Phys. Chem. Chem. Phys. 2008, 10, 6615
57. Prates Ramalho, J. P.; Gomes, J. R. B.; Illas, F. Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples RSC Adv. 2013, 3, 13085
58. Toda, J.; Fischer, M.; Jorge, M.; Gomes, J. R. B. Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study Chem. Phys. Lett. 2013, 587, 7
59. Grajciar, L.; Bludský, O.; Nachtigall, P. Water adsorption on coordinatively unsaturated sites in CuBTC MOF J. Phys. Chem. Lett. 2010, 23, 3354
60. Weeks, J. D.; Chandler, D.; Andersen, H. C. Role of repulsive forces in determining the equilibrium structure of simple liquids J. Chem. Phys. 1977, 54, 5237
61. Keskin, S.; Liu, J.; Rankin, R. B.; Johnson, J. K.; Sholl, D. S. Progress, opportunities, and challenges for applying atomically detailed modeling to molecular adsorption and transport in metal-organic framework materials Ind. Eng. Chem. Res. 2009, 48, 2355
62. Moellmer, J.; Moeller, A.; Dreisbach, F.; Glaeser, R.; Staudt, R. High pressure adsorption of hydrogen, nitrogen, carbon dioxide and methane on the metal-organic framework HKUST-1 Microporous Mesoporous Mater. 2011, 138, 140
63. 2: An Effective Activation Procedure J. Phys. Chem. C 2007, 111, 9305
64. Rubeš, M.; Wiersum, A. D.; Llewellyn, P. L.; Grajciar, L.; Bludský, O.; Nachtigall, P. Adsorption of Propane and Propylene on CuBTC Metal-Organic Framework: Combined Theoretical and Experimental Investigation J. Phys. Chem. C 2013, 117, 11159
65. Yoon, J. W.; Jang, I. T.; Lee, K.-W.; Hwang, Y. K.; Chang, J.-S. Adsorptive Separation of Propylene and Propane on a Porous Metal-Organic Framework, Copper Trimesate Bull. Korean Chem. Soc. 2010, 31, 220
66. Gimeno-Fabra, M.; Munn, A. S.; Stevens, L. A.; Drage, T. C.; Grant, D. M.; Kashtiban, R. J.; Sloan, J.; Lester, E.; Walton, R. I. Instant MOFs: continuous synthesis of metal-organic frameworks by rapid solvent mixing Chem. Commun. 2012, 48, 10642
67. Chowdhury, P.; Bikkina, C.; Meister, D.; Dreisbach, F.; Gumma, S. Comparison of adsorption isotherms on Cu-BTC metal organic frameworks synthesized from different routes Microporous Mesoporous Mater. 2009, 117, 406
68. Wehring, M.; Gascon, J.; Dubbeldam, D.; Kapteijn, F.; Snurr, R. Q.; Stallmach, F. Self-Diffusion Studies in CuBTC by PFG NMR and MD Simulations J. Phys. Chem. C 2010, 114, 10527
69. Xiang, S.; Zhou, W.; Gallegos, J. M.; Liu, Y.; Chen, B. Exceptionally High Acetylene Uptake in a Microporous Metal-Organic Framework with Open Metal Sites J. Am. Chem. Soc. 2009, 131, 12415
70. Ferreira, A. F. P.; Santos, J. C.; Plaza, M. G.; Lamia, N.; Loureiro, J. M.; Rodrigues, A. E. Suitability of Cu-BTC Extrudates for Propane-Propylene Separation by Adsorption Processes Chem. Eng. J. 2011, 167, 1
71. Plaza, M. G.; Ferreira, A. F. P.; Santos, J. C.; Ribeiro, A. M.; Mueller, U.; Trukhan, N.; Loureiro, J. M.; Rodrigues, A. E. Propane/Propylene Separation by Adsorption Using Shaped Copper Trimesate MOF Microporous Mesoporous Mater. 2012, 157, 101
72. Plaza, M. G.; Ribeiro, A. M.; Ferreira, A.; Santos, J. C.; Lee, U. H.; Chang, J.-S.; Loureiro, J. M.; Rodrigues, A. E. Propylene/Propane Separation by Vacuum Swing Adsorption Using Cu-BTC Spheres Sep. Purif. Technol. 2012, 90, 109