Predicting methane storage in open-metal-site metal-organic frameworks

Journal of Physical Chemistry C

Volumn 119, Issue 24, 2015, Pages 13451-13458

  Koh, Hyun Seung ^a   Rana, Malay Kumar ^a   Wong Foy, Antek G ^a   Siegel, Donald J ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CRYSTALLINE MATERIALS; ELECTRONEGATIVITY; GAS EMISSIONS; JAVA PROGRAMMING LANGUAGE; METHANE; ORGANIC POLYMERS; ORGANOMETALLICS; QUANTUM THEORY;

ADSORPTION ENERGIES; CO-ORDINATIVELY UNSATURATED; INTERATOMIC POTENTIAL; METAL ORGANIC FRAMEWORK; METAL SUBSTITUTION; METALORGANIC FRAMEWORKS (MOFS); QUANTUM-MECHANICAL CALCULATION; TUNABLE PROPERTIES;

METALS;

EID: 84934909289     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b02768     Document Type: Article

References (67)

1. U.S. Energy Information Administration. Annual Energy Outlook; U.S. Department of Energy: Washington, DC, 2014.
2. Stephenson, J. A Position Paper on Natural Gas Vehicles; International Association for NGVs: Auckland, New Zealand, 1993.
3. Menon, V. C.; Komarneni, S. Porous Adsorbents for Vehicular Natural Gas Storage: A Review J. Porous Mater. 1998, 5, 43-58
4. Mason, J. A.; Veenstra, M.; Long, J. R. Evaluating Metal-Organic Frameworks for Natural Gas Storage Chem. Sci. 2014, 5, 32-51
5. Ferey, G. Hybrid Porous Solids: Past, Present, Future Chem. Soc. Rev. 2008, 37, 191-214
6. Rowsell, J. L. C.; Yaghi, O. M. Metal-Organic Frameworks: A New Class of Porous Materials Microporous Mesoporous Mater. 2004, 73, 3-14
7. Long, J. R.; Yaghi, O. M. The Pervasive Chemistry of Metal-Organic Frameworks Chem. Soc. Rev. 2009, 38, 1213-1214
8. Düren, T.; Sarkisov, L.; Yaghi, O. M.; Snurr, R. Q. Design of New Materials for Methane Storage Langmuir 2004, 20, 2683-2689
9. Ma, S.; Zhou, H.-C. Gas Storage in Porous Metal-Organic Frameworks for Clean Energy Applications Chem. Commun. 2010, 46, 44-53
10. Makal, T. A.; Li, J.-R.; Lu, W.; Zhou, H.-C. Methane Storage in Advanced Porous Materials Chem. Soc. Rev. 2012, 41, 7761-7779
11. Goldsmith, J.; Wong-Foy, A. G.; Cafarella, M. J.; Siegel, D. J. Theoretical Limits of Hydrogen Storage in Metal-Organic Frameworks: Opportunities and Trade-Offs Chem. Mater. 2013, 25, 3373-3382
12. He, Y.; Zhou, W.; Qian, G.; Chen, B. Methane Storage in Metal-Organic Frameworks Chem. Soc. Rev. 2014, 43, 5657-5678
13. 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
14. 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
15. Ockwig, N. W.; Delgado-Friedrichs, O.; O'Keeffe, M.; Yaghi, O. M. Reticular Chemistry: Occurrence and Taxonomy of Nets and Grammar for the Design of Frameworks Acc. Chem. Res. 2005, 38, 176-182
16. Dincə, M.; Long, J. R. Hydrogen Storage in Microporous Metal-Organic Frameworks with Exposed Metal Sites Angew. Chem., Int. Ed. 2008, 47, 6766-6779
17. 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
18. Tranchemontagne, D. J.; Mendoza-Cortes, J. L.; O'Keeffe, M.; Yaghi, O. M. Secondary Building Units, Nets and Bonding in the Chemistry of Metal-Organic Frameworks Chem. Soc. Rev. 2009, 38, 1257-1283
19. Chui, S. S.-Y.; Lo, S. M.-F.; Charmant, J. P. H.; Orpen, A. G.; Williams, I. D. A Chemically Functionalizable Nanoporous Material [Cu3(TMA)2(H2O)3]n Science 1999, 283, 1148-1150
20. 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
21. Li, B.; Wen, H.-M.; Wang, H.; Wu, H.; Tyagi, M.; Yildirim, T.; Zhou, W.; Chen, B. A Porous Metal-Organic Framework with Dynamic Pyrimidine Groups Exhibiting Record High Methane Storage Working Capacity J. Am. Chem. Soc. 2014, 136, 6207-6210
22. Gándara, F.; Furukawa, H.; Lee, S.; Yaghi, O. M. High Methane Storage Capacity in Aluminum Metal-Organic Frameworks J. Am. Chem. Soc. 2014, 136, 5271-5274
23. 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
24. Wade, C. R.; Dinca, M. Investigation of the Synthesis, Activation, and Isosteric Heats of Co2 Adsorption of the Isostructural Series of Metal-Organic Frameworks M3(Btc)2 (M = Cr, Fe, Ni, Cu, Mo, Ru) Dalton Trans. 2012, 41, 7931-7938
25. 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
26. Rana, M. K.; Koh, H. S.; Zuberi, H.; Siegel, D. J. Methane Storage in Metal-Substituted Metal-Organic Frameworks: Thermodynamics, Usable Capacity, and the Impact of Enhanced Binding Sites J. Phys. Chem. C 2014, 118, 2929-2942
27. Rana, M. K.; Koh, H. S.; Hwang, J.; Siegel, D. J. Comparing Van Der Waals Density Functionals for Co2 Adsorption in Metal Organic Frameworks J. Phys. Chem. C 2012, 116, 16957-16968
28. 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
29. 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
30. Curtarolo, S.; Hart, G. L. W.; Nardelli, M. B.; Mingo, N.; Sanvito, S.; Levy, O. The High-Throughput Highway to Computational Materials Design Nat. Mater. 2013, 12, 191-201
31. 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
32. Lin, L.-C.; Berger, A. H.; Martin, R. L.; Kim, J.; Swisher, J. A.; Jariwala, K.; Rycroft, C. H.; Bhown, A. S.; Deem, M. W.; Haranczyk, M.; Smit, B. In Silico Screening of Carbon-Capture Materials Nat. Mater. 2012, 11, 633-641
33. 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
34. Bao, Y.; Martin, R. L.; Simon, C. M.; Haranczyk, M.; Smit, B.; Deem, M. W. In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks J. Phys. Chem. C 2015, 119, 186-195
35. 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 Metal-Organic Frameworks: A Tool to Enable High-Throughput Screening of Nanoporous Crystals Chem. Mater. 2014, 26, 6185-6192
36. Gómez-Gualdrón, D. A.; Wilmer, C. E.; Farha, O. K.; Hupp, J. T.; Snurr, R. Q. Exploring the Limits of Methane Storage and Delivery in Nanoporous Materials J. Phys. Chem. C 2014, 118, 6941-6951
37. Mayo, S. L.; Olafson, B. D.; Goddard, W. A. DREIDING: A Generic Force Field for Molecular Simulations J. Phys. Chem. 1990, 94, 8897-8909
38. 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
39. Fang, H.; Demir, H.; Kamakoti, P.; Sholl, D. S. Recent Developments in First-Principles Force Fields for Molecules in Nanoporous Materials J. Mater. Chem. A 2014, 2, 274-291
40. Dubbeldam, D.; Walton, K. S.; Ellis, D. E.; Snurr, R. Q. Exceptional Negative Thermal Expansion in Isoreticular Metal-Organic Frameworks Angew. Chem., Int. Ed. 2007, 46, 4496-4499
41. 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
42. 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
43. 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
44. 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 Nat. Chem. 2012, 4, 810-816
45. Lin, L.-C.; Lee, K.; Gagliardi, L.; Neaton, J. B.; Smit, B. Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks J. Chem. Theory Comput. 2014, 10, 1477-1488
46. Borycz, J.; Lin, L.-C.; Bloch, E. D.; Kim, J.; Dzubak, A. L.; Maurice, R.; Semrouni, D.; Lee, K.; Smit, B.; Gagliardi, L. Co2 Adsorption in Fe2(Dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations J. Phys. Chem. C 2014, 118, 12230-12240
47. 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
48. Akkermans, R. L. C.; Spenley, N. A.; Robertson, S. H. Monte Carlo Methods in Materials Studio Mol. Simul. 2013, 39, 1-12
49. 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
50. Spek, A. Single-Crystal Structure Validation with the Program Platon J. Appl. Crystallogr. 2003, 36, 7-13
51. 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
52. 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
53. Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871
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. Gale, J. D.; Rohl, A. L. The General Utility Lattice Program (Gulp) Mol. Simul. 2003, 29, 291-341
57. Purewal, J.; Liu, D.; Sudik, A.; Veenstra, M.; Yang, J.; Maurer, S.; Müller, U.; Siegel, D. J. Improved Hydrogen Storage and Thermal Conductivity in High-Density Mof-5 Composites J. Phys. Chem. C 2012, 116, 20199-20212
58. Purewal, J. J.; Liu, D.; Yang, J.; Sudik, A.; Siegel, D. J.; Maurer, S.; Müller, U. Increased Volumetric Hydrogen Uptake of Mof-5 by Powder Densification Int. J. Hydrogen Energy 2012, 37, 2723-2727
59. Murray, L. J.; Dinca, M.; Yano, J.; Chavan, S.; Bordiga, S.; Brown, C. M.; Long, J. R. Highly-Selective and Reversible O2 Binding in Cr3(1,3,5-Benzenetricarboxylate)2 J. Am. Chem. Soc. 2010, 132, 7856-7857
60. Kramer, M.; Schwarz, U.; Kaskel, S. Synthesis and Properties of the Metal-Organic Framework Mo3(Btc)2 (Tudmof-1) J. Mater. Chem. 2006, 16, 2245-2248
61. Maniam, P.; Stock, N. Investigation of Porous Ni-Based Metal-Organic Frameworks Containing Paddle-Wheel Type Inorganic Building Units Via High-Throughput Methods Inorg. Chem. 2011, 50, 5085-5097
62. Kozachuk, O.; Yusenko, K.; Noei, H.; Wang, Y.; Walleck, S.; Glaser, T.; Fischer, R. A. Solvothermal Growth of a Ruthenium Metal-Organic Framework Featuring Hkust-1 Structure Type as Thin Films on Oxide Surfaces Chem. Commun. 2011, 47, 8509-8511
63. 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
64. Feldblyum, J. I.; Liu, M.; Gidley, D. W.; Matzger, A. J. Reconciling the Discrepancies between Crystallographic Porosity and Guest Access as Exemplified by Zn-Hkust-1 J. Am. Chem. Soc. 2011, 133, 18257-18263
65. Liu, B.; Wong-Foy, A. G.; Matzger, A. J. Rapid and Enhanced Activation of Microporous Coordination Polymers by Flowing Supercritical Co2 Chem. Commun. 2013, 49, 1419-1421
66. Lee, S.-J.; Bae, Y.-S. Can Metal-Organic Frameworks Attain New DOE Targets for on-Board Methane Storage by Increasing Methane Heat of Adsorption? J. Phys. Chem. C 2014, 118, 19833-19841
67. 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