Identifying promising zeolite frameworks for separation applications: A building-block-based approach

Journal of Physical Chemistry C

Volumn 117, Issue 33, 2013, Pages 17099-17110

  Fischer, Michael ^a   Bell, Robert G ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION SELECTIVITY; CANDIDATE TOPOLOGIES; CARBON DIOXIDE ADSORPTION; GRAND-CANONICAL MONTE CARLO; INITIAL INFORMATION; STRUCTURAL BUILDING UNITS; STRUCTURAL FEATURE;

BUILDING MATERIALS; GAS ADSORPTION; MONTE CARLO METHODS;

CARBON DIOXIDE;

EID: 84883137674     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp405507y     Document Type: Article

References (60)

1. Baerlocher, C.; McCusker, L. B. Database of Zeolite Structures. http://www.iza-structure.org/databases/, accessed November 2012.
2. Anurova, N. A.; Blatov, V. A.; Ilyushin, G. D.; Proserpio, D. M. Natural Tilings for Zeolite-Type Frameworks J. Phys. Chem.C 2010, 114, 10160-10170
3. Delgado-Friedrichs, O.; Dress, A. W. M.; Huson, D. H.; Klinowski, J.; L., M. A. Systematic Enumeration of Crystalline Networks. Nature 400, 644-647.
4. Foster, M. D.; Delgado Friedrichs, O.; Bell, R. G.; Almeida Paz, F. A; Klinowski, J. Structural Evaluation of Systematically Enumerated Hypothetical Uninodal Zeolites Angew. Chem., Int. Ed. 2003, 42, 3896-3899
5. Foster, M. D.; Simperler, A.; Bell, R. G.; Friedrichs, O. D.; Almeida Paz, F. A.; Klinowski, J. Chemically Feasible Hypothetical Crystalline Networks Nat. Mater. 2004, 3, 234-238
6. Zwijnenburg, M. A.; Bromley, S. T.; Foster, M. D.; Bell, R. G.; Delgado-Friedrichs, O.; Jansen, J. C.; Maschmeyer, T. Toward Understanding the Thermodynamic Viability of Zeolites and Related Frameworks through a Simple Topological Model Chem. Mater. 2004, 16, 3809-3820
7. O'Keeffe, M.; Peskov, M. A.; Ramsden, S. J.; Yaghi, O. M. The Reticular Chemistry Structure Resource (RCSR) Database of, and Symbols for, Crystal Nets Acc. Chem. Res. 2008, 41, 1782-1789
8. Blatov, V. A.; Delgado-Friedrichs, O.; O'Keeffe, M.; Proserpio, D. M. Three-Periodic Nets and Tilings: Natural Tilings for Nets Acta Crystallogr., Sect. A 2007, 63, 418-425
9. Peskov, M. V.; Blatov, V. A.; Ilyushin, G. D.; Schwingenschlögl, U. Computer-Aided Modeling of Aluminophosphate Zeolites as Packings of Building Units J. Phys. Chem. C 2012, 116, 6734-6744
10. Blatov, V. A.; Ilyushin, G. D.; Proserpio, D. M. The Zeolite Conundrum: Why Are There so Many Hypothetical Zeolites and So Few Observed? A Possible Answer from the Zeolite-Type Frameworks Perceived as Packings of Tiles Chem. Mater. 2013, 25, 412-424
11. Choi, S.; Drese, J. H.; Jones, C. W. Adsorbent Materials for Carbon Dioxide Capture from Large Anthropogenic Point Sources ChemSusChem 2009, 2, 796-854
12. Drage, T. C.; Snape, C. E.; Stevens, L. A.; Wood, J.; Wang, J.; Cooper, A. I.; Dawson, R.; Guo, X.; Satterley, C.; Irons, R. Materials Challenges for the Development of Solid Sorbents for Post-Combustion Carbon Capture J. Mater. Chem. 2012, 22, 2815-2823
13. Bae, Y.-S.; Snurr, R. Q. Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture Angew. Chem., Int. Ed. 2011, 50, 11586-11596
14. 2 Capture from Flue Gases Using Pressure Swing Adsorption Ind. Eng. Chem. Res. 2008, 47, 4883-4890
15. 2 Capture for Variable Feed Concentration and Flow Rate. 2. Pressure Swing Adsorption and Vacuum Swing Adsorption Processes Ind. Eng. Chem. Res. 2012, 51, 15665-15682
16. Cavenati, S.; Grande, C. A.; Rodrigues, A. E. Adsorption Equilibrium of Methane, Carbon Dioxide, and Nitrogen on Zeolite 13X at High Pressures J. Chem. Eng. Data 2004, 49, 1095-1101
17. 2 Adsorption in Y and X Zeolites Modified by Alkali Metal Cation Exchange Microporous Mesoporous Mater. 2006, 91, 78-84
18. 2 Capture Microporous Mesoporous Mater. 2008, 111, 478-487
19. 2-Methane Separation Using LTA Zeolites with Different Si/Al Ratios and a First Comparison with MOFs Langmuir 2010, 26, 1910-1917
20. 2 Adsorption in Zeolite SSZ-13 J. Am. Chem. Soc. 2012, 134, 1970-1973
21. 4 Separation Induced by a Structural Phase Modification Chem. Commun. 2012, 48, 215-217
22. 2-Selective Zeolite with High Working Capacity at Ambient Temperature and Pressure ChemSusChem 2012, 5, 2237-2242
23. 2 in Natural Zeolites Sep. Purif. Technol. 1999, 15, 163-173
24. Himeno, S.; Tomita, T.; Suzuki, K.; Yoshida, S. Characterization and Selectivity for Methane and Carbon Dioxide Adsorption on the All-Silica DD3R Zeolite Microporous Mesoporous Mater. 2007, 98, 62-69
25. Van den Bergh, J.; Zhu, W.; Gascon, J.; Moulijn, J. A.; Kapteijn, F. Separation and Permeation Characteristics of a DD3R Zeolite Membrane J. Membr. Sci. 2008, 316, 35-45
26. 4-14: A Neutral Molecular Sieve Energy Fuels 2009, 23, 1534-1538
27. 2 Separation ChemSusChem 2011, 4, 91-97
28. 2 from Light Gas Mixtures Using Ion-Exchanged Silicoaluminophosphate Nanoporous Sorbents Ind. Eng. Chem. Res. 2008, 47, 5602-5610
29. 2 Sorbents Microporous Mesoporous Mater. 2012, 156, 90-96
30. 2 Adsorption in Silica Zeolites: The Impact of Pore Size and Shape J. Phys. Chem. B 2002, 106, 8367-8375
31. Maurin, G.; Llewellyn, P. L.; Bell, R. G. Adsorption Mechanism of Carbon Dioxide in Faujasites: Grand-Canonical Monte Carlo Simulations and Microcalorimetry Measurements J. Phys. Chem. B 2005, 109, 16084-16091
32. García-Sánchez, A.; Ania, C. O.; Parra, J. B.; Dubbeldam, D.; Vlugt, T. J. H.; Krishna, R.; Calero, S. Transferable Force Field for Carbon Dioxide Adsorption in Zeolites J. Phys. Chem. C 2009, 113, 8814-8820
33. 2 Capture J. Membr. Sci. 2010, 360, 323-333
34. Krishna, R.; Van Baten, J. M. In Silico Screening of Metal-Organic Frameworks in Separation Applications Phys. Chem. Chem. Phys. 2011, 13, 10593-10616
35. 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
36. 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
37. Martin, R. L.; Willems, T. F.; Lin, L.-C.; Kim, J.; Swisher, J. A.; Smit, B.; Haranczyk, M. Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations ChemPhysChem 2012, 13, 3595-3597
38. Sikora, B. J.; Wilmer, C. E.; Greenfield, M. L.; Snurr, R. Q. Thermodynamic Analysis of Xe/Kr Selectivity in over 137 000 Hypothetical Metal-Organic Frameworks Chem. Sci. 2012, 3, 2217-2223
39. 2 Separation Behavior: Force-Field Simulations Using a DFT-Derived Charge Model J. Phys. Chem. C 2012, 116, 26449-26463
40. Gupta, A.; Chempath, S.; Sanborn, M. J.; Clark, L. A.; Snurr, R. Q. Object-Oriented Programming Paradigms for Molecular Modeling Mol. Simul. 2003, 29, 29-46
41. Materials Studio Version 5.5; Accelrys Inc.: San Diego, 2011.
42. Potoff, J. J.; Siepmann, J. I. Vapor-Liquid Equilibria of Mixtures Containing Alkanes, Carbon Dioxide, and Nitrogen AIChE J. 2001, 47, 1676-1682
43. Combariza, A. F.; Gomez, D. A.; Sastre, G. Simulating the Properties of Small Pore Silica Zeolites Using Interatomic Potentials Chem. Soc. Rev. 2013, 42, 114-127
44. Campaná, 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
45. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach Comput. Phys. Commun. 2005, 167, 103-128
46. VandeVondele, J.; Hutter, J. Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases J. Chem. Phys. 2007, 127, 114105
47. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
48. Krack, M. Pseudopotentials for H to Kr Optimized for Gradient-Corrected Exchange-Correlation Functionals Theor. Chem. Acc. 2005, 114, 145-152
49. Foster, M. D.; Rivin, I.; Treacy, M. M. J.; Delgado Friedrichs, O. A Geometric Solution to the Largest-Free-Sphere Problem in Zeolite Frameworks Microporous Mesoporous Mater. 2006, 90, 32-38
50. Delgado-Friedrichs, O. 3dt, a visualization program available from www.gavrog.org, accessed January 2013.
51. 2 Capture Microporous Mesoporous Mater. 2012, 154, 62-67
52. 2 Capacities for Industrial Applications Phys. Chem. Chem. Phys. 2011, 13, 16063-16070
53. Yazaydin, A. O.; Snurr, R. Q.; Park, T.-H.; Koh, K.; Liu, J.; Levan, M. D.; Benin, A. I.; Jakubczak, P.; Lanuza, M.; Galloway, D. B.; Low, J. J.; Willis, R. R. Screening of Metal-Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach J. Am. Chem. Soc. 2009, 131, 18198-18199
54. Simmons, J. M.; Wu, H.; Zhou, W.; Yildirim, T. Carbon Capture in Metal-Organic Frameworks-A Comparative Study Energy Environ. Sci. 2011, 4, 2177-2185
55. 2 Capture from Flue Gas Langmuir 2012, 28, 12094-12099
56. 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
57. Sircar, S.; Golden, T. Purification of Hydrogen by Pressure Swing Adsorption Sep. Sci. Technol. 2000, 35, 667-687
58. Banerjee, R.; Furukawa, H.; Britt, D.; Knobler, C.; O'Keeffe, M.; Yaghi, O. M. Control of Pore Size and Functionality in Isoreticular Zeolitic Imidazolate Frameworks and Their Carbon Dioxide Selective Capture Properties J. Am. Chem. Soc. 2009, 131, 3875-3877
59. 2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations J. Phys. Chem. C 2012, 116, 10692-10701
60. Zimmermann, N. E. R.; Haranczyk, M.; Sharma, M.; Liu, B.; Smit, B.; Keil, F. J. Adsorption and Diffusion in Zeolites: The Pitfall of Isotypic Crystal Structures Mol. Simul. 2011, 37, 986-989