Computational Identification and Experimental Evaluation of Metal-Organic Frameworks for Xylene Enrichment

Journal of Physical Chemistry C

Volumn 120, Issue 22, 2016, Pages 12075-12082

  Gee, Jason A ^a   Zhang, Ke ^a   Bhattacharyya, Souryadeep ^a   Bentley, Jason ^a   Rungta, Meha ^b   Abichandani, Jeevan S ^b   Sholl, David S ^a   Nair, Sankar ^a  

^a Georgia Institute of Technology   (United States)

^b EXXONMOBIL UPSTREAM RESEARCH COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC HYDROCARBONS; CHEMICAL BONDS; CRYSTALLINE MATERIALS; FREE ENERGY; JAVA PROGRAMMING LANGUAGE; ORGANIC POLYMERS; ORGANOMETALLICS; POROUS MATERIALS; SEPARATION; ZEOLITES;

ADSORPTION EXPERIMENT; ADSORPTIVE SEPARATION; COMPUTATIONAL IDENTIFICATION; EXPERIMENTAL EVALUATION; EXPERIMENTAL METHODOLOGY; INTER-MOLECULAR FORCES; METAL ORGANIC FRAMEWORK; NANO-POROUS MATERIALS;

XYLENE;

EID: 84974710132     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b03349     Document Type: Article

References (36)

1. Johnson, J. A.; Kabza, R. G. SORBEX: Industrial-Scale Adsorptive Separation. Advances in Separation Processes; Taylor & Francis Ltd.: Basingstoke, UK, 1990.
2. Peralta, D.; Barthelet, K.; Perez-Pellitero, J.; Chizallet, C.; Chaplais, G.; Simon-Masseron, A.; Pirngruber, G. D. Adsorption and Separation of Xylene Isomers: CPO-27-Ni vs HKUST-1 vs NaY J. Phys. Chem. C 2012, 116, 21844-21855 10.1021/jp306828x
3. Eddaoudi, M.; Moler, D. B.; Li, H. L.; Chen, B. L.; Reineke, T. M.; O'Keeffe, M.; Yaghi, O. M. Modular Chemistry: Secondary Building Units as a Basis for the Design of Highly Porous and Robust Metal-Organic Carboxylate Frameworks Acc. Chem. Res. 2001, 34, 319-330 10.1021/ar000034b
4. Li, H.; Eddaoudi, M.; O'Keeffe, M.; Yaghi, O. M. Design and Synthesis of an Exceptionally Stable and Highly Porous Metal-Organic Framework Nature 1999, 402, 276-279 10.1038/46248
5. Ferey, G. Hybrid Porous Solids: Past, Present, Future Chem. Soc. Rev. 2008, 37, 191-214 10.1039/B618320B
6. Li, J.-R.; Kuppler, R. J.; Zhou, H.-C. Selective Gas Adsorption and Separation in Metal-Organic Frameworks Chem. Soc. Rev. 2009, 38, 1477-1504 10.1039/b802426j
7. Li, J.-R.; Sculley, J.; Zhou, H.-C. Hong-Cai Metal-Organic Frameworks for Separations Chem. Rev. 2012, 112, 869-932 10.1021/cr200190s
8. He, Y.; Zhou, W.; Krishna, R.; Chen, B. Microporous Metal-Organic Frameworks for Storage and Separation of Small Hydrocarbons Chem. Commun. 2012, 48, 11813-11831 10.1039/c2cc35418g
9. Herm, Z. R.; Bloch, E. D.; Long, J. R. Hydrocarbon Separations in Metal-Organic Frameworks Chem. Mater. 2013, 26, 323-338 10.1021/cm402897c
10. Haldoupis, E.; Nair, S.; Sholl, D. S. Efficient Calculation of Diffusion Limitations in Metal Organic Framework Materials: A Tool for Identifying Materials for Kinetic Separations J. Am. Chem. Soc. 2010, 132, 7528-7539 10.1021/ja1023699
11. 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 Nat. Chem. 2012, 4, 83-89 10.1038/nchem.1192
12. Dubbeldam, D.; Krishna, R.; Calero, S.; Yazaydln, A. Ö. Computer-Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers Angew. Chem. 2012, 124, 12037-12041 10.1002/ange.201205040
13. Torres-Knoop, A.; Krishna, R.; Dubbeldam, D. Separating Xylene Isomers by Commensurate Stacking of p-Xylene within Channels of MAF-X8 Angew. Chem. 2014, 126, 7908-7912 10.1002/ange.201402894
14. Chung, Y. G.; Camp, J.; Haranczyk, M.; Sikora, B. J.; Bury, W.; Krungleviciute, V.; Yildirim, T.; Farha, O. K.; Sholl, D. S.; Snurr, R. Q. Computation-Ready, Experimental (CoRE) Metal-Organic Frameworks: A Tool to Enable High-Throughput Screening of Nanoporous Crystals Chem. Mater. 2014, 26, 6185 10.1021/cm502594j
15. Dubbeldam, D.; Calero, S.; Ellis, D. E.; Snurr, R. RASPA: Molecular Simulation Software for Adsorption and Diffusion in Flexible Nanoporous Materials Mol. Simul. 2016, 42, 81-101 10.1080/08927022.2015.1010082
16. Minceva, M.; Rodrigues, A. E. Understanding and Revamping of Industrial Scale SMB Units for p-Xylene Separation AIChE J. 2007, 53, 138-149 10.1002/aic.11062
17. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M.; UFF, A. Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations J. Am. Chem. Soc. 1992, 114, 10024-10035 10.1021/ja00051a040
18. 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, 8008-8016 10.1021/jp001044x
19. Granato, M. A.; Martins, V. D.; Ferreira, A. F. P.; Rodrigues, A. E. Adsorption of Xylene Isomers in MOF UiO-66 by Molecular Simulation Microporous Mesoporous Mater. 2014, 190, 165-170 10.1016/j.micromeso.2014.02.014
20. Castillo, J. M.; Vlugt, T. J. H.; Calero, S. Molecular Simulation Study on the Separation of Xylene Isomers in MIL-47 Metal-Organic Frameworks J. Phys. Chem. C 2009, 113, 20869-20874 10.1021/jp908247w
21. Barthelet, K.; Marrot, J.; Riou, D.; Ferey, G. A Breathing Hybrid Organic-Inorganic Solid with Very Large Pores and High Magnetic Characteristics Angew. Chem., Int. Ed. 2002, 41, 281-284 10.1002/1521-3773(20020118)41:2<281::AID-ANIE281>3.0.CO;2-Y
22. Guillerm, V.; Ragon, F.; Dan-Hardi, M.; Devic, T.; Vishnuvarthan, M.; Campo, B.; Vimont, A.; Clet, G.; Yang, Q.; Maurin, G. et al. A Series of Isoreticular, Highly Stable, Porous Zirconium Oxide Based Metal-Organic Frameworks Angew. Chem., Int. Ed. 2012, 51, 9267-9271 10.1002/anie.201204806
23. Phan, A.; Czaja, A. U.; Gandara, F.; Knobler, C. B.; Yaghi, O. M. Metal-Organic Frameworks of Vanadium as Catalysts for Conversion of Methane to Acetic Acid Inorg. Chem. 2011, 50, 7388-7390 10.1021/ic201396m
24. Vermoortele, F.; Maes, M.; Moghadam, P. Z.; Lennox, M. J.; Ragon, F.; Boulhout, M.; Biswas, S.; Laurier, K. G. M.; Beurroies, I.; Denoyel, R. et al. p-Xylene-Selective Metal-Organic Frameworks: A Case of Topology-Directed Selectivity J. Am. Chem. Soc. 2011, 133, 18526-18529 10.1021/ja207287h
25. Alaerts, L.; Maes, M.; Jacobs, P. A.; Denayer, J. F. M.; De Vos, D. E. Activation of the Metal-Organic Framework MIL-47 for Selective Adsorption of Xylenes and Other Difunctionalized Aromatics Phys. Chem. Chem. Phys. 2008, 10, 2979-2985 10.1039/b719513c
26. 2 Microporous Mesoporous Mater. 2012, 158, 229-234 10.1016/j.micromeso.2012.03.039
27. 8 Mixtures in Fixed Beds Packed with Ni-MOF-74 Chem. Eng. Sci. 2014, 117, 407-415 10.1016/j.ces.2014.07.008
28. 2 Capture Characteristics of Zeolites and Metal-Organic Frameworks Sep. Purif. Technol. 2012, 87, 120-126 10.1016/j.seppur.2011.11.031
29. Silva, M. S. P.; Mota, J. P. B.; Rodrigues, A. E. Adsorption Equilibrium and Kinetics of the PAREX Feed and Desorbent Streams from Batch Experiments Chem. Eng. Technol. 2014, 37, 1541-1551 10.1002/ceat.201300721
30. Finsy, V.; Verelst, H.; Alaerts, L.; De Vos, D.; Jacobs, P. A.; Baron, G. V.; Denayer, J. F. M. Pore-Filling-Dependent Selectivity Effects in the Vapor-Phase Separation of Xylene Isomers on the Metal-Organic Framework MIL-47 J. Am. Chem. Soc. 2008, 130, 7110-7118 10.1021/ja800686c
31. Düren, T.; Millange, F.; Férey, G.; Walton, K. S.; Snurr, R. Q. Calculating Geometric Surface Areas as a Characterization Tool for Metal-Organic Frameworks J. Phys. Chem. C 2007, 111, 15350-15356 10.1021/jp074723h
32. Myers, A. L.; Monson, P. A. Adsorption in Porous Materials at High Pressure: Theory and Experiment Langmuir 2002, 18, 10261-10273 10.1021/la026399h
33. Talu, O.; Myers, A. L. Molecular Simulation of Adsorption: Gibbs Dividing Surface and Comparison with Experiment AIChE J. 2001, 47, 1160-1168 10.1002/aic.690470521
34. Alaerts, L.; Maes, M.; Giebeler, L.; Jacobs, P. A.; Martens, J. A.; Denayer, J. F. M.; Kirschhock, C. E. A.; De Vos, D. E. Selective Adsorption and Separation of Ortho-Substituted Alkylaromatics with the Microporous Aluminum Terephthalate MIL-53 J. Am. Chem. Soc. 2008, 130, 14170-14178 10.1021/ja802761z
35. Kim, S.-N.; Kim, J.; Kim, H.-Y.; Cho, H.-Y.; Ahn, W.-S. Adsorption/Catalytic Properties of MIL-125 and NH2-MIL-125 Catal. Today 2013, 204, 85-93 10.1016/j.cattod.2012.08.014
36. Beerdsen, E.; Smit, B.; Dubbeldam, D. Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems Phys. Rev. Lett. 2004, 93, 248301 10.1103/PhysRevLett.93.248301