Methane storage in metal-substituted metal-organic frameworks: Thermodynamics, usable capacity, and the impact of enhanced binding sites

Journal of Physical Chemistry C

Volumn 118, Issue 6, 2014, Pages 2929-2942

  Rana, Malay Kumar ^a   Koh, Hyun Seung ^a   Zuberi, Haroon ^a   Siegel, Donald J ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84894030751     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4104273     Document Type: Article

References (70)

1. Burchell, T.; Rogers, M. Low Pressure Storage of Natural Gas for Vehicular Applications SAE Tech. Pap. Ser. 2000, 1, 2205
2. Stephenson, J. A Position Paper on Natural Gas Vehicles 1993; International Association of NGVs: Auckland, New Zealand, 1993.
3. 2009 Honda Civic GX Natural Gas Vehicle. http://automobiles.honda.com/ civic-natural-gas/ (accessed 2013).
4. ARPA-E. https://arpa-e-foa.energy.gov/ (accessed June 2012).
5. NaturalGas.org. http://www.naturalgas.org/overview/background.asp (accessed June 2013).
6. IOR Energy. http://web.archive.org/web/20100825042309/, http://www.ior.com.au/ecflist.html (accessed June 2013).
7. Ferey, G. Hybrid Porous Solids: Past, Present, Future Chem. Soc. Rev. 2008, 37, 191-214
8. Rowsell, J. L. C.; Yaghi, O. M. Metal-organic Frameworks: A new Class of Porous Materials Microporous Mesoporous Mater. 2004, 73, 3-14
9. Long, J. R.; Yaghi, O. M. The Pervasive Chemistry of Metal-organic Frameworks Chem. Soc. Rev. 2009, 38, 1213-1214
10. Morris, R. E.; Wheatley, P. S. Gas Storage in Nanoporous Materials Angew. Chem., Int. Ed. 2008, 47, 4966-4981
11. 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
12. Murray, L. J.; Dinca, M.; Long, J. R. Hydrogen Storage in Metal-organic Frameworks Chem. Soc. Rev. 2009, 38, 1294-1314
13. 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
14. Düren, T.; Sarkisov, L.; Yaghi, O. M.; Snurr, R. Q. Design of New Materials for Methane Storage Langmuir 2004, 20, 2683-2689
15. Ma, S.; Zhou, H.-C. Gas Storage in Porous Metal-organic Frameworks for Clean Energy Applications Chem. Commun. 2010, 46, 44-53
16. Konstas, K.; Osl, T.; Yang, Y.; Batten, M.; Burke, N.; Hill, A. J.; Hill, M. R. Methane Storage in Metal Organic Frameworks J. Mater. Chem. 2012, 22, 16698-16708
17. Eddaoudi, M.; Kim, J.; Rosi, N.; Vodak, D.; Wachter, J.; O'Keeffe, M.; Yaghi, O. M. Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage Science 2002, 295, 469-472
18. Zhou, W.; Wu, H.; Hartman, M. R.; Yildirim, T. Hydrogen and Methane Adsorption in Metal-Organic Frameworks: A High-Pressure Volumetric Study J. Phys. Chem. C 2007, 111, 16131-16137
19. Makal, T. A.; Li, J.-R.; Lu, W.; Zhou, H.-C. Methane Storage in Advanced Porous Materials Chem. Soc. Rev. 2012, 41, 7761-7779
20. Sculley, J.; Yuan, D.; Zhou, H.-C. The Current Status of Hydrogen Storage in Metal-organic Frameworks-updated Energy Environ. Sci. 2011, 4, 2721-2735
21. Wang, X.-S.; Ma, S.; Rauch, K.; Simmons, J. M.; Yuan, D.; Wang, X.; Yildirim, T.; Cole, W. C.; López, J. J.; Meijere, A. d.; Zhou, H.-C. Metal-Organic Frameworks Based on Double-Bond-Coupled Di-Isophthalate Linkers with High Hydrogen and Methane Uptakes Chem. Mater. 2008, 20, 3145-3152
22. 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
23. Dietzel, P. D. C.; 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
24. Peng, Y.; Krungleviciute, V.; Eryazici, I.; Hupp, J. T.; Farha, O. K.; Yildirim, T. Methane Storage in Metal-Organic Frameworks: Current Records, Surprise Findings, and Challenges J. Am. Chem. Soc. 2013, 135, 11887-11894
25. 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
26. Lin, X.; Telepeni, I.; Blake, A. J.; Dailly, A.; Brown, C. M.; Simmons, J. M.; Zoppi, M.; Walker, G. S.; Thomas, K. M.; Mays, T. J.; Hubberstey, P.; Champness, N. R.; Schröder, M. High Capacity Hydrogen Adsorption in Cu(II) Tetracarboxylate Framework Materials: The Role of Pore Size, Ligand Functionalization, and Exposed Metal Sites J. Am. Chem. Soc. 2009, 131, 2159-2171
27. Ma, S.; Sun, D.; Simmons, J. M.; Collier, C. D.; Yuan, D.; Zhou, H.-C. Metal-Organic Framework from an Anthracene Derivative Containing Nanoscopic Cages Exhibiting High Methane Uptake J. Am. Chem. Soc. 2007, 130, 1012-1016
28. Fernandez, M.; Woo, T. K.; Wilmer, C. E.; Snurr, R. Q. Large-Scale Quantitative Structure-Property Relationship (QSPR) Analysis of Methane Storage in Metal-Organic Frameworks J. Phys. Chem. C 2013, 117, 7681-7689
29. He, Y.; Zhou, W.; Yildirim, T.; Chen, B. A Series of Metal-Organic Frameworks with high Methane Uptake and An Empirical Equation for Predicting Methane Storage Capacity Energy Environ. Sci. 2013, 6, 2735-2744
30. Wu, H.; Simmons, J. M.; Liu, Y.; Brown, C. M.; Wang, X.-S.; Ma, S.; Peterson, V. K.; Southon, P. D.; Kepert, C. J.; Zhou, H.-C.; Yildirim, T.; Zhou, W. Metal-Organic Frameworks with Exceptionally High Methane Uptake: Where and How is Methane Stored? Chem.-Eur. J. 2010, 16, 5205-5214
31. 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, 18899-18909
32. Zhou, W. Methane Storage in Porous Metal-organic Frameworks: Current Records and Future Perspectives Chem. Rec. 2010, 10, 200-204
33. 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
34. 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
35. 2 with Chemicals. A Technology Assessment for the APS Panel on Public Affairs; American Physical Society: College Park, MD, 2011.
36. Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871
37. 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
38. Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
39. 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
40. 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, 23074-23080
41. 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
42. 2 binding in a Prototypical Metal-organic Framework Material Phys. Rev. B 2009, 79, 081407
43. 2 Adsorption in Metal Organic Frameworks J. Phys. Chem. C 2012, 116, 16957-16968
44. 2 Affinity by Metal Substitution J. Phys. Chem. Lett. 2012, 3, 826-829
45. Canepa, P.; Arter, C. A.; Conwill, E. M.; Johnson, D. H.; Shoemaker, B. A.; Soliman, K. Z.; Thonhauser, T. High-throughput Screening of Small-molecule Adsorption in MOF J. Mater. Chem. A 2013, 1, 13597-13604
46. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865
47. Karra, J. R.; Walton, K. S. Effect of Open Metal Sites on Adsorption of Polar and Nonpolar Molecules in Metal-Organic Framework Cu-BTC Langmuir 2008, 24, 8620-8626
48. Martin, M. G.; Siepmann, J. I. Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes J. Phys. Chem. B 1998, 102, 2569-2577
49. Chen, B.; Siepmann, J. I. Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes J. Phys. Chem. B 1999, 103, 5370-5379
50. Sun, Y.; Spellmeyer, D.; Pearlman, D. A.; Kollman, P. Simulation of the Solvation Free Energies for Methane, Ethane, and Propane and Corresponding Amino Acid Dipeptides: A Critical Test of the Bond-PMF Correction, A new Set of Hydrocarbon Parameters, and the Gas Phase-water Hydrophobicity Scale J. Am. Chem. Soc. 1992, 114, 6798-6801
51. Lucena, S. M. P.; Frutuoso, L. F. A.; Silvino, P. F. G.; Azevedo, D. C. S.; Toso, J. P.; Zgrablich, G.; Cavalcante, C. L., Jr. Molecular Simulation of Collection of Methane Isotherms in Carbon Material using all-atom and United Atom Models Colloids Surf., A 2010, 357, 53-60
52. 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
53. Mayo, S. L.; Olafson, B. D.; Goddard, W. A. DREIDING: A Generic Force Field for Molecular Simulations J. Phys. Chem. 1990, 94, 8897-8909
54. 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
55. Blöchl, P. E. Projector Augmented-wave Method Phys. Rev. B 1994, 50, 17953-17979
56. Canepa, P.; Chabal, Y. J.; Thonhauser, T. When Metal Organic Frameworks Turn into Linear Magnets Phys. Rev. B 2013, 87, 094407
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. Campañá, 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, 2866-2878
59. Spek, A. Single-crystal Structure Validation with the Program PLATON J. Appl. Crystallogr. 2003, 36, 7-13
60. Klimeš, J.; Bowler, D. R.; Michaelides, A. Van der Waals Density Functionals Applied to Solids Phys. Rev. B 2011, 83, 195131
61. Klimeš, J.; Bowler, D. R.; Michaelides, A. Chemical Accuracy for the Van der Waals Density Functional J. Phys.: Condens. Matter 2010, 22, 022201
62. Sillar, K.; Sauer, J. Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg J. Am. Chem. Soc. 2012, 134, 18354-18365
63. Wang, S. Comparative Molecular Simulation Study of Methane Adsorption in Metal-Organic Frameworks Energy Fuels 2007, 21, 953-956
64. Lucena, S. M. P.; Mileo, P. G. M.; Silvino, P. F. G.; Cavalcante, C. L. Unusual Adsorption Site Behavior in PCN-14 Metal-Organic Framework Predicted from Monte Carlo Simulation J. Am. Chem. Soc. 2011, 133, 19282-19285
65. Getzschmann, J.; Senkovska, I.; Wallacher, D.; Tovar, M.; Fairen-Jimenez, D.; Düren, T.; van Baten, J. M.; Krishna, R.; Kaskel, S. Methane Storage Mechanism in the Metal-organic Framework Cu3(btc)2: An in Situ Neutron Diffraction Study Microporous Mesoporous Mater. 2010, 136, 50-58
66. Senkovska, I.; Kaskel, S. High Pressure Methane Adsorption in the Metal-organic Frameworks Cu3(btc)2, Zn2(bdc)2dabco, and Cr3F(H2O)2O(bdc)3 Microporous Mesoporous Mater. 2008, 112, 108-115
67. 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, 140-148
68. Frost, H.; Düren, T.; Snurr, R. Q. Effects of Surface Area, Free Volume, and Heat of Adsorption on Hydrogen Uptake in Metal-Organic Frameworks J. Phys. Chem. B 2006, 110, 9565-9570
69. Rouquerol, F.; Rouquerol, J.; Sing, K. Introduction. In Adsorption by Powders and Porous Solids; Academic Press: London, 1999; Chapter 1, pp 1-26.
70. Panella, B.; Hirscher, M.; Roth, S. Hydrogen adsorption in different carbon nanostructures Carbon 2005, 43, 2209-2214