Origins of CH4/CO2 adsorption selectivity in zeolitic imidazolate frameworks: A van der waals density functional study

Journal of Physical Chemistry C

Volumn 117, Issue 28, 2013, Pages 14642-14651

  Ray, Keith G ^a   Olmsted, David L ^b   Houndonougbo, Yao ^c   Laird, Brian B ^d   Asta, Mark ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b Lawrence Berkeley National Laboratory   (United States)

^c EASTERN WASHINGTON UNIVERSITY   (United States)

^d UNIVERSITY OF KANSAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION SELECTIVITY; CHEMICAL FUNCTIONALIZATION; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL STUDY; ELECTROSTATIC CONTRIBUTIONS; EXCHANGE CORRELATION ENERGY; STERIC CONSTRAINT; ZEOLITIC IMIDAZOLATE FRAMEWORKS;

ADSORPTION; BINDING ENERGY; DISPERSIONS; ELECTROSTATICS; HYDROGEN BONDS; METHANE; VAN DER WAALS FORCES;

CARBON DIOXIDE;

EID: 84880533285     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp404251m     Document Type: Article

References (75)

1. Lee, K.; et al. Phys. Rev. B 2010, 82, 081101
2. Phys. Rev. B 2012, 85, 085410
3. Park, K. S.; Ni, Z.; Coîté, A. P.; Choi, J. Y.; Huang, R.; Uribe-Romo, F. J.; Chae, H. K.; O'Keeffe, M.; Yaghi, O. M. Exceptional Chemical and Thermal Stability of Zeolitic Imidazolate Frameworks Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 10186-10191
4. Huang, X.-C.; Lin, Y.-Y.; Zhang, J.-P.; Chen, X.-M. Ligand-Directed Strategy for Zeolite-Type Metal-Organic Frameworks: Zinc (II) Imidazolates with Unusual Zeolitic Topologies Angew. Chem. 2006, 118, 1587-1589
5. 2 Capture Science 2008, 319, 939-943
6. Li, J.; Kuppler, R.; Zhou, H. Selective Gas Adsorption and Separation in Metal-Organic Frameworks Chem. Soc. Rev. 2009, 38, 1477-1504
7. Thornton, A. W.; Dubbeldam, D.; Liu, M. S.; Ladewig, B. P.; Hill, A. J.; Hill, M. R. Feasibility of Zeolitic Imidazolate Framework Membranes for Clean Energy Applications Energy Environ. Sci. 2012, 5, 7637-7646
8. Atci, E.; Keskin, S. Understanding the Potential of Zeolite Imidazolate Framework Membranes in Gas Separations Using Atomically Detailed Calculations J. Phys. Chem. C 2012, 116, 15525-15537
9. Tagliabue, M.; Rizzo, C.; Onorati, N. B.; Gambarotta, E. F.; Carati, A.; Bazzano, F. Regenerability of Zeolites as Adsorbents for Natural Gas Sweetening: A Case-Study Fuel 2012, 93, 238-244
10. Cavenati, S.; Carlos, A.; Rodrigues, A. Upgrade of Methane from Landfill Gas by Pressure Swing Adsorption Energy Fuels 2005, 19, 2545-2555
11. Babarao, R.; Jiang, J. Upgrade of Natural Gas in RHO Zeolite-Like Metal-Organic Framework and Effect of Water: A Computational Study Energy Environ. Sci 2009, 2, 1088-1093
12. 4 Separation J. Am. Chem. Soc. 2010, 132, 76-78
13. 2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations Chem.-Eur. J. 2010, 16, 1560-1571
14. Hayashi, H.; Cote, A. P.; Furukawa, H.; O'Keeffe, M.; Yaghi, O. M. Zeolite A Imidazolate Frameworks Nat. Mater. 2007, 6, 501-506
15. Bae, T.-H.; Lee, J. S.; Qiu, W.; Koros, W. J.; Jones, C. W.; Nair, S. A High-Performance Gas-Separation Membrane Containing Submicrometer-Sized Metal-Organic Framework Crystals Angew. Chem., Int. Ed. 2010, 49, 9863-9866
16. 2/CO Mixture J. Membr. Sci. 2010, 353, 36-40
17. 2: A Computer Simulation Investigation Microporous Mesoporous Mater. 2011, 143, 46-53
18. 4 Adsorption and Separation in ZIF-78 and ZIF-79 Mol. Simul. 2011, 37, 1131-1142
19. 2 by ZIFs J. Phys. Chem. C 2010, 114, 8515-8522
20. 4 on a Magnesium- Based Metal Organic Framework J. Colloid Interface Sci. 2011, 353, 549-556
21. 4/CO Mixtures over Honeycomb MOFs with Coordinatively Unsaturated Metal Sites J. Phys. Chem. C 2012, 116, 26636-26648
22. 4 Gas Uptake by a Halogen-Decorated Borazine-Linked Polymer J. Mater. Chem. 2012, 22, 13524-13528
23. 2 (Dobdc) Microporous Mesoporous Mater. 2012, 151, 481
24. 4 Chem. Commun. 2012, 48, 1135-1137
25. Serra-Crespo, P.; Ramos-Fernandez, E.; Gascon, J.; Kapteijn, F. Synthesis and Characterization of an Amino Functionalized MIL-101 (Al): Separation and Catalytic Properties Chem. Mater. 2011, 23, 2565-2572
26. Bao, Z.; Alnemrat, S.; Yu, L.; Vasiliev, I.; Ren, Q.; Lu, X.; Deng, S. Kinetic Separation of Carbon Dioxide and Methane on a Copper Metal-Organic Framework J. Colloid Interface Sci. 2011, 357, 504-509
27. Debatin, F.; Möllmer, J.; Mondal, S.; Behrens, K.; Möller, A.; Staudt, R.; Thomas, A.; Holdt, H. Mixed Gas Adsorption of Carbon Dioxide and Methane on a Series of Isoreticular Microporous Metal-Organic Frameworks Based on 2-Substituted Imidazolate-4-Amide-5-Imidates J. Mater. Chem. 2012, 22, 10221-10227
28. Mu, B.; Walton, K. Adsorption Equilibrium of Methane and Carbon Dioxide On Porous Metal-Organic Framework Zn-BTB Adsorption 2011, 17, 777-782
29. Dietzel, P.; Besikiotis, V.; Blom, R. Application of Metal-Organic Frameworks with Coordinatively Unsaturated Metal Sites in Storage and Separation of Methane and Carbon Dioxide J. Mater. Chem. 2009, 19, 7362-7370
30. Wu, H.; Zhou, W.; Yildirim, T. High-Capacity Methane Storage in Metal-Organic Frameworks M2 (Dhtp): The Important Role of Open Metal Sites J. Am. Chem. Soc. 2009, 131, 4995-5000
31. 2 in Prototypical Metal-Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study J. Phys. Chem. Lett. 2010, 1, 1946-1951
32. Yang, Q.; Zhong, C. Electrostatic-Field-Induced Enhancement of Gas Mixture Separation in Metal-Organic Frameworks: A Computational Study ChemPhysChem 2006, 7, 1417-1421
33. 0.5 Phys. Chem. Chem. Phys. 2009, 11, 11389-11394
34. 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
35. Yang, Q.; Wiersum, A.; Llewellyn, P.; Guillerm, V.; Serre, C.; Maurin, G. Functionalizing Porous Zirconium Terephthalate UiO-66(Zr) for Natural Gas Upgrading: A Computational Exploration Chem. Commun. 2011, 47, 9603-9605
36. Mu, W.; Liu, D.; Yang, Q.; Zhong, C. Computational Study of the Effect of Organic Linkers on Natural Gas Upgrading in Metal-Organic Frameworks Microporous Mesoporous Mater. 2010, 130, 76-82
37. Keskin, S.; Sholl, D. Screening Metal-Organic Framework Materials for Membrane- Based Methane/Carbon Dioxide Separations J. Phys. Chem. C 2007, 111, 14055-14059
38. 2 Capture in Natural Gas Upgrading in Metal Organic Frameworks: A Molecular Simulation Study Ind. Eng. Chem. Res. 2012, 51, 10031-10038
39. Chen, L.; Morrison, C. A.; DÃijren, 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, 18899-18909
40. Sagara, T.; Klassen, J.; Ortony, J.; Ganz, E. Binding Energies of Hydrogen Molecules to Isoreticular Metal-Organic Framework Materials J. Chem. Phys. 2005, 123, 014701
41. 2 Molecules on the Metal-Organic Framework MOF-5: ONIOM Calculations Chem. Phys. 2008, 349, 77-82
42. Koh, H. S.; Rana, M. K.; Hwang, J.; Siegel, D. Thermodynamic Screening of Metal- Substituted MOFs for Carbon Capture Phys. Chem. Chem. Phys. 2013, 18, 4573-4581
43. Morris, W.; Leung, B.; Furukawa, H.; Yaghi, O. K.; He, N.; Hayashi, H.; Houndonougbo, Y.; Asta, M.; Laird, B. B.; Yaghi, O. M. A Combined Experimental-Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks J. Am. Chem. Soc. 2010, 132, 11006-11008
44. Houndonougbo, Y.; Signer, C.; He, N.; Morris, W.; Furukawa, H.; Ray, K. G.; Olmsted, D. L.; Asta, M.; Laird, B. B.; Yaghi, O. M. A Combined Experimental-Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks J. Phys. Chem. C 2013, 117, 10326-10335
45. Radke, C.; Prausnitz, J. Thermodynamics of Multi-Solute Adsorption from Dilute Liquid Solutions AIChE J. 1972, 18, 761-768
46. Lee, K.; Murray, é. D.; Kong, L.; Lundqvist, B. I.; Langreth, D. C. Higher-Accuracy van der Waals Density Functional Phys. Rev. B 2010, 82, 081101
47. 2 Binding in Zeolitic Imidazolate Frameworks Phys. Rev. B 2012, 85, 085410
48. Tang, W.; Sanville, E.; Henkelman, G. A Grid-Based Bader Analysis Algorithm Without Lattice Bias J. Phys.: Condens. Matter 2009, 21, 084204
49. Sanville, E.; Kenny, S.; Smith, R.; Henkelman, G. Improved Grid-Based Algorithm for Bader Charge Allocation J. Comput. Chem. 2007, 28, 899-908
50. Henkelman, G.; Arnaldsson, A.; Jónsson, H. A Fast and Robust Algorithm for Bader Decomposition of Charge Density Comput. Mater. Sci. 2006, 36, 354-360
51. McDaniel, J. G.; Schmidt, J. Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks J. Phys. Chem. C 2012, 116, 14031-14039
52. 2 Adsorption in Zeolitic Imidazolate Frameworks J. Phys. Chem. C 2012, 116, 1892-1903
53. 2 J. Phys. Chem. B 2011, 115, 10054-10063
54. Perdew, J.; Yue, W. Accurate and Simple Density Functional for the Electronic Exchange Energy: Generalized Gradient Approximation Phys. Rev. B 1986, 33, 8800-8802
55. Dion, M.; Dydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Van der Waals Density Functional for General Geometries Phys. Rev. Lett. 2004, 92, 246401
56. Klimeš, J.; Bowler, D. R.; Michaelides, A. Chemical Accuracy for the van der Waals Density Functional J. Phys.: Condens. Matter 2010, 22, 022201
57. 2 Capture in Metal-Organic Frameworks J. Am. Chem. Soc. 2012, 134, 6714-6719
58. 2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals J. Phys. Chem. A 2012, 116, 4957-4964
59. 2 in a Flexible Metal-Organic Framework J. Am. Chem. Soc. 2011, 133, 12849-12857
60. 2 Adsorption in Metal Organic Frameworks J. Phys. Chem. C 2012, 116, 16957-16968
61. 4 in Metal Organic Framework Materials and Carbon Nanotubes J. Phys.: Condens. Matter 2012, 24, 424204
62. Nijem, N.; Wu, H.; Canepa, P.; Marti, A.; Balkus, K., Jr.; Thonhauser, T.; Li, J.; Chabal, Y. Tuning the Gate Opening Pressure of Metal Organic Frameworks (MOFs) for the Selective Separation of Hydrocarbons J. Am. Chem. Soc. 2012, 134, 15201-15204
63. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
64. Kresse, G.; Hafner, J. Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium Phys. Rev. B 1994, 49, 14251-14269
65. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
66. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
67. Klimeš, J.; Bowler, D. R.; Michaelides, A. Van der Waals Density Functionals Applied to Solids Phys. Rev. B 2011, 83, 195131
68. Blöchl, P. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
69. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
70. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
71. Román-Pérez, G.; Soler, J. M. Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes Phys. Rev. Lett. 2009, 103, 096102
72. 60 on Boron Nitride and Graphene Phys. Rev. B 2013, 87, 205421
73. Tkatchenko, A.; Scheffler, M. Accurate Molecular van der Waals Interactions From Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 73005
74. Morokuma, K. Why Do Molecules Interact? The Origin of Electron Donor-Acceptor Complexes, Hydrogen Bonding and Proton Affinity Acc. Chem. Res. 1977, 10, 294-300
75. 2 Mol. Phys. 1989, 67, 939-955-955