Effect of metal in M3(btc)2 and M2(dobdc) MOFs for O2/N2 separations: A combined density functional theory and experimental study

Journal of Physical Chemistry C

Volumn 119, Issue 12, 2015, Pages 6556-6567

  Parkes, Marie V ^a   Sava Gallis, Dorina F ^a   Greathouse, Jeffery A ^a   Nenoff, Tina M ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; METAL-ORGANIC FRAMEWORKS; NITROGEN; ORGANIC POLYMERS; ORGANOMETALLICS; OXYGEN; TRANSITION METALS;

DISPERSION-CORRECTED DENSITY FUNCTIONAL; EARLY TRANSITION METALS; LATE TRANSITION METALS; METAL ORGANIC FRAMEWORK MATERIALS; O2/N2 SEPARATION; OXYFUEL COMBUSTION PROCESS; OXYGEN ADSORPTION; OXYGEN AND NITROGENS;

BINDING ENERGY;

EID: 84925935539     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp511789g     Document Type: Article

References (86)

1. Chai, S. W.; Kothare, M. V.; Sircar, S. Rapid Pressure Swing Adsorption for Reduction of Bed Size Factor of a Medical Oxygen Concentrator Ind. Eng. Chem. Res. 2011, 50, 8703-8710
2. Beaman, J. J. A Dynamic Model of a Pressure Swing Oxygen Generation System J. Dyn. Syst. Meas. Control 1985, 107, 111-116
3. Miller, R. L.; Ikels, K. G.; Lamb, M. J.; Boscola, E. J.; Ferguson, R. H. Molecular Sieve Generation of Aviator's Oxygen: Performance of a Prototype System Under Simulated Flight Conditions Aviat. Space Environ. Med. 1980, 51, 665-673
4. Manatt, S. A. Onboard Oxygen Generation Systems Aviat. Space Environ. Med. 1981, 52, 645-653
5. Jin, X.; Makel, A.; Farooq, S. Production of Argon from an Oxygen-Argon Mixture by Pressure Swing Adsorption Ind. Eng. Chem. Res. 2006, 45, 5775-5787
6. Sumida, K.; Rogow, D. L.; Mason, J. A.; McDonald, T. M.; Bloch, E. D.; Herm, Z. R.; Bae, T.-H.; Long, J. R. Carbon Dioxide Capture in Metal-Organic Frameworks Chem. Rev. 2012, 112, 724-781
7. 2 in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites J. Am. Chem. Soc. 2011, 133, 14814-14822
8. Rodewald, A.; Kather, A.; Frie, S. Thermodynamic and Economic Aspects of the Hard Coal Based Oxyfuel Cycle Int. J. Green Energy 2005, 2, 181-192
9. 2 Capture from Oxy-Fuel Combustion Power Plants. Licentiate Thesis, KTH Royal Institute of Technology, Stockholm, Sweden, 2011.
10. Castle, W. F. Air Separation and Liquification: Recent Developments and Prospects for the Beginning of the New Millennium Int. J. Refrig. 2002, 25, 158-172
11. Li, J.-R.; Ma, Y.; McCarthy, M. C.; Sculley, J.; Yu, J.; Jeong, H.-K.; Balbuena, P. B.; Zhou, H.-C. Carbon Dioxide Capture-Related Gas Adsorption and Separation in Metal-Organic Frameworks Coord. Chem. Rev. 2011, 255, 1791-1823
12. Carta, M.; Malpass-Evans, R.; Croad, M.; Rogan, Y.; Jansen, J. C.; Bernardo, P.; Bazzarelli, F.; McKeown, N. B. An Efficient Polymer Molecular Sieve for Membrane Gas Separations Science 2013, 339, 303-307
13. y-X as a Superior Adsorbent for Air Separation AIChE J. 1999, 45, 724-734
14. Reid, C. R.; Thomas, K. M. Adsorption of Gases on a Carbon Molecular Sieve Used for Air Separation: Linear Adsorptives as Probes for Kinetic Selectivity Langmuir 1999, 15, 3206-3218
15. Nandi, S. P.; Walker, P. L., Jr. Separation of Oxygen and Nitrogen Using 5Å Zeolite and Carbon Molecular Sieves Sep. Sci. 1976, 11, 441-453
16. Sircar, S.; Myers, A. L., Gas Separation by Zeolites. In Handbook of Zeolite Science and Technology; Auerbach, S. M.; Carrado, K. A.; Dutta, P. K., Eds.; Marcel Dekker, Inc: New York, 2003; p 1184.
17. Kreno, L. E.; Leong, K.; Farha, O. K.; Allendorf, M. D.; Van Duyne, R. P.; Hupp, J. T. Metal-Organic Framework Materials as Chemical Sensors Chem. Rev. 2012, 112, 1105-1125
18. 2 Adsorption in Nanoporous Framework Materials for Sensing Applications ChemPhysChem 2013, 14, 3740-3750
19. Buso, D.; Jasieniak, J.; Lay, M. D. H.; Schiavuta, P.; Scopece, P.; Laird, J.; Amenitsch, H.; Hill, A. J.; Falcaro, P. Highly Luminescent Metal-Organic Frameworks Through Quantum Dot Doping Small 2012, 8, 80-88
20. Sava, D. F.; Rohwer, L. E. S.; Rodriguez, M. A.; Nenoff, T. M. Intrinsic Broad-Band White-Light Emission by a Tuned, Corrugated Metal-Organic Framework J. Am. Chem. Soc. 2012, 134, 3983-3986
21. Perry, J. J., IV; Feng, P. L.; Meek, S. T.; Leong, K.; Doty, F. P.; Allendorf, M. D. Connecting Structure with Function in Metal-Organic Frameworks to Design Novel Photo- and Radioluminescent Materials J. Mater. Chem. 2012, 22, 10235-10248
22. Lee, J.; Farha, O. K.; Roberts, J.; Scheidt, K. A.; Nguyen, S. T.; Hupp, J. T. Metal-Organic Framework Materials as Catalysts Chem. Soc. Rev. 2009, 38, 1450-1459
23. Corma, A.; García, H.; Llabrés i Xamena, F. X. Engineering Metal Organic Frameworks for Heterogeneous Catalysis Chem. Rev. 2010, 110, 4606-4655
24. 2 Sorption by Cu-BTC from Humid Gas Streams Chem. Mater. 2013, 25, 2591-2596
25. Sava, D. F.; Rodriguez, M. A.; Chapman, K. W.; Chupas, P. J.; Greathouse, J. A.; Crozier, P. S.; Nenoff, T. M. Capture of Volatile Iodine, a Gaseous Fission Product, by Zeolitic Imidazolate Framework-8 J. Am. Chem. Soc. 2011, 133, 12398-12401
26. Horcajada, P.; Chalati, T.; Serre, C.; Gillet, B.; Sebrie, C.; Baati, T.; Eubank, J. F.; Heurtaux, D.; Clayette, P.; Kreuz, C. Porous Metal-Organic Framework Nanoscale Carriers as a Potential Platform for Drug Delivery and Imaging Nat. Mater. 2010, 9, 172-178
27. Huxford, R. C.; Della Rocca, J.; Lin, W. Metal-Organic Frameworks as Potential Drug Carriers Curr. Opin. Chem. Biol. 2010, 14, 262-268
28. Fernandez, M.; Trefiak, N. R.; Woo, T. K. Atomic Property Weighted Radial Distribution Functions Descriptors of Metal-Organic Frameworks for the Prediction of Gas Uptake Capacity J. Phys. Chem. C 2013, 117, 14095-14105
29. Suh, M. P.; Park, H. J.; Prasad, T. K.; Lim, D.-W. Hydrogen Storage in Metal-Organic Frameworks Chem. Rev. 2012, 112, 782-835
30. Zang, J.; Nair, S.; Sholl, D. S. Prediction of Water Adsorption in Copper-Based Metal-Organic Frameworks Using Force Fields Derived from Dispersion-Corrected DFT Calculations J. Phys. Chem. C 2013, 117, 7519-7525
31. Lim, W.-X.; Thornton, A. W.; Hill, A. J.; Cox, B. J.; Hill, J. M.; Hill, M. R. High Performance Hydrogen Storage from Be-BTB Metal-Organic Framework at Room Temperature Langmuir 2013, 29, 8524-8533
32. Yang, G.; Santana, J. A.; Rivera-Ramos, M. E.; García-Ricard, O.; Saavedra-Arias, J. J.; Ishikawa, Y.; Hernández-Maldonado, A. J.; Raptis, R. G. A Combined Experimental and Theoretical Study of Gas Sorption on Nanoporous Silver Triazolato Metal-Organic Frameworks Microporous Mesoporous Mater. 2014, 183, 62-68
33. 2 Capture Applications Using an Anionic MOF Scaffold Chem. Commun. 2013, 49, 11385-11387
34. 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
35. 4 Using Mixed-Ligand Metal-Organic Frameworks Langmuir 2008, 24, 8592-8598
36. Li, J.-R.; Sculley, J.; Zhou, H.-C. Metal-Organic Frameworks for Separations Chem. Rev. 2012, 112, 869-932
37. Parkes, M. V.; Staiger, C. L.; Perry, J. J., IV; Allendorf, M. D.; Greathouse, J. A. Screening Metal-Organic Frameworks for Selective Noble Gas Adsorption in Air: Effect of Pore Size and Framework Topology Phys. Chem. Chem. Phys. 2013, 15, 9093-9106
38. Böhme, U.; Barth, B.; Paula, C.; Kuhnt, A.; Schwieger, W.; Mundstock, A.; Caro, J.; Hartmann, M. Ethene/Ethane and Propene/Propane Separation via the Olefin and Paraffin Selective Metal-Organic Framework Adsorbents CPO-27 and ZIF-8 Langmuir 2013, 29, 8592-8600
39. 4 Separation in Ion-Exchanged Zeolite-Like Metal Organic Frameworks with Sodalite Topology (sod -ZMOFs) J. Phys. Chem. C 2013, 117, 15647-15658
40. 2 Gas Separation at Room Temperature Microporous Mesoporous Mater. 2013, 181, 99-104
41. Bozbiyik, B.; Duerinck, T.; Lannoeye, J.; De Vos, D. E.; Baron, G. V.; Denayer, J. F. M. Adsorption and Separation of n -Hexane and Cyclohexane on the UiO-66 Metal-Organic Framework Microporous Mesoporous Mater. 2014, 183, 143-149
42. Farha, O. K.; Hupp, J. T. Rational Design, Synthesis, Purification, and Activation of Metal-Organic Framework Materials Acc. Chem. Res. 2010, 43, 1166-1175
43. Stock, N.; Biswas, S. Synthesis of Metal-Organic Frameworks (MOFs): Routes to Various MOF Topologies, Morphologies, and Composites Chem. Rev. 2012, 112, 933-969
44. Sikora, B. J.; Wilmer, C. E.; Greenfield, M. L.; Snurr, R. Q. Thermodynamic Analysis of Xe/Kr Selectivity in Over 137000 Hypothetical Metal-Organic Frameworks Chem. Sci. 2012, 3, 2217-2223
45. 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. 2011, 4, 83-89
46. Van Heest, T. M.; Teich-McGoldrick, S. L.; Greathouse, J. A.; Allendorf, M. D.; Sholl, D. S. Identification of Metal-Organic Framework Materials for Adsorption Separation of Rare Gases: Applicability of Ideal Adsorbed Solution Theory (IAST) and Effects of Inaccessible Framework Regions J. Phys. Chem. C 2012, 116, 13183-13195
47. Watanabe, T.; Sholl, D. S. Accelerating Applications of Metal-Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials Langmuir 2012, 28, 14114-14128
48. Wilmer, C. E.; Farha, O. K.; Bae, Y.-S.; Hupp, J. T.; Snurr, R. Q. Structure-Property Relationships of Porous Materials for Carbon Dioxide Separation and Capture Energy Environ. Sci. 2012, 5, 9849-9856
49. Koh, H. S.; Rana, M. K.; Hwang, J.; Siegel, D. J. Thermodynamic Screening of Metal-Substituted MOFs for Carbon Capture Phys. Chem. Chem. Phys. 2013, 15, 4573-4581
50. 2 Chemisorption in a Porous Metal-Organic Host Material J. Am. Chem. Soc. 2011, 133, 10885-10891
51. 2 J. Am. Chem. Soc. 2010, 132, 7856-7857
52. Bae, Y.-S.; Spokoyny, A. M.; Farha, O. K.; Snurr, R. Q.; Hupp, J. T.; Mirkin, C. A. Separation of Gas Mixtures Using Co(II) Carborane-Based Porous Coordination Polymers Chem. Commun. 2010, 46, 3478-3480
53. Li, Y.; Yang, R. T. Gas Adsorption and Storage in Metal-Organic Framework MOF-177 Langmuir 2007, 23, 12937-12944
54. Mu, B.; Schoenecker, P. M.; Walton, K. S. Gas Adsorption Study on Mesoporous Metal-Organic Framework UMCM-1 J. Phys. Chem. C 2010, 114, 6464-6471
55. Xie, L.; Liu, S.; Gao, C.; Cao, R.; Cao, J.; Sun, C.; Su, Z. Mixed-Valence Iron(II, III) Trimesates with Open Frameworks Modulated by Solvents Inorg. Chem. 2007, 46, 7782-7788
56. n Science 1999, 283, 1148-1150
57. 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
58. Dietzel, P. D. C.; Morita, Y.; Blom, R.; Fjellvåg, H. An In Situ High-Temperature Single-Crystal Investigation of a Dehydrated Metal-Organic Framework Compound and Field-Induced Magnetization of One-Dimensional Metal-Oxygen Chains Angew. Chem., Int. Ed. 2005, 44, 6354-6358
59. Dietzel, P. D. C.; Panella, B.; Hirscher, M.; Blom, R.; Fjellvåg, H. Hydrogen Adsorption in a Nickel Based Coordination Polymer with Open Metal Sites in the Cylindrical Cavities of the Desolvated Framework Chem. Commun. 2006, 2006, 959-961
60. Dietzel, P. D. C.; Johnsen, R. E.; Blom, R.; Fjellvåg, H. Structural Changes and Coordinatively Unsaturated Metal Atoms on Dehydration of Honeycomb Analogous Microporous Metal-Organic Frameworks Chem.-Eur. J. 2008, 14, 2389-2397
61. Dietzel, P. D. C.; Blom, R.; Fjellvåg, H. Base-Induced Formation of Two Magnesium Metal-Organic Framework Compounds with a Bifunctional Tetratopic Ligand Eur. J. Inorg. Chem. 2008, 2008, 3624-3632
62. Rowsell, J. L. C.; Yaghi, O. M. Effects of Functionalization, Catenation, and Variation of the Metal Oxide and Organic Linking Units on the Low-Pressure Hydrogen Adsorption Properties of Metal-Organic Frameworks J. Am. Chem. Soc. 2006, 128, 1304-1315
63. Rosi, N. L.; Kim, J.; Eddaoudi, M.; Chen, B.; O'Keeffe, M.; Yaghi, O. M. Rod Packings and Metal-Organic Frameworks Constructed from Rod-Shaped Secondary Building Units J. Am. Chem. Soc. 2005, 127, 1504-1518
64. 2 Adsorption in the Metal-Organic Framework CPO-27 with Different Metals Chem. Sci. 2013, 4, 3544-3556
65. 2 Adsorption in Isostructural Metal-Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions J. Am. Chem. Soc. 2008, 130, 15268-15269
66. 2 Affinity by Metal Substitution J. Phys. Chem. Lett. 2012, 3, 826-829
67. 2 Adsorption in Metal Organic Frameworks J. Phys. Chem. C 2012, 116, 16957-16968
68. Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Van der Waals Density Functional for General Geometries Phys. Rev. Lett. 2004, 92, 246401
69. 2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals J. Phys. Chem. A 2012, 116, 4957-4964
70. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for ab Initio Total-Energy Calculations using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186
71. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
72. Perdew, J. P.; Burke, K.; Ernzerhof, M. Errata: Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1997, 78, 1396
73. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
74. Zhang, I. Y.; Xu, X. Doubly Hybrid Density Functional for Accurate Description of Thermochemistry, Thermochemical Kinetics and Nonbonded Interactions Int. Rev. Phys. Chem. 2011, 30, 115-160
75. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775
76. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979
77. 2: A Spatially Periodic Density Functional Theory Study J. Chem. Phys. 2010, 133, 094509
78. 2 Adsorption Selectivity in Zeolitic Imidazolate Frameworks: A van der Waals Density Functional Study J. Phys. Chem. C 2013, 117, 14642-14651
79. Caskey, S. R.; Wong-Foy, A. G.; Matzger, A. J. Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores J. Am. Chem. Soc. 2008, 130, 10870-10871
80. He, Y.; Krishna, R.; Chen, B. Metal-Organic Frameworks with Potential for Energy-Efficient Adsorptive Separation of Light Hydrocarbons Energy Environ. Sci. 2012, 5, 9107-9120
81. 2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn) Chem. Sci. 2013, 4, 2054-2061
82. Allen, F. H. The Cambridge Structural Database: A Quarter of a Million Crystal Structures and Rising Acta Crystallogr., Sect. B: Struct. Sci. 2002, 58, 380-388
83. Bruno, I. J.; Cole, J. C.; Edgington, P. R.; Kessler, M.; Macrae, C. F.; McCabe, P.; Pearson, J.; Taylor, R. New Software for Searching the Cambridge Structural Database and Visualizing Crystal Structures Acta Crystallogr., Sect. B: Struct. Sci. 2002, 58, 389-397
84. Macrae, C. F.; Edgington, P. R.; McCabe, P.; Pidcock, E.; Shields, G. P.; Taylor, R.; Towler, M.; van de Streek, J. Mercury: Visualization and Analysis of Crystal Structures J. Appl. Crystallogr. 2006, 39, 453-457
85. García-Pérez, E.; Gascón, J.; Morales-Flórez, V.; Castillo, J. M.; Kapteijn, F.; Calero, S. Identification of Adsorption Sites in Cu-BTC by Experimentation and Molecular Simulation Langmuir 2009, 25, 1725-1731
86. 2 by Partial Metal Substitution in Cu-BTC. Chem. Mater. 2015, DOI: 10.1021/cm5042293, in process.