Postcombustion CO2 capture in functionalized porous coordination networks

Journal of Physical Chemistry C

Volumn 117, Issue 51, 2013, Pages 26976-26987

  Babarao, Ravichandar ^a   Jiang, Yuqi ^b   Medhekar, Nikhil V ^b  

^a CSIRO   (Australia)

^b MONASH UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION CAPACITIES; FIRST-PRINCIPLES CALCULATION; FUNCTIONALIZED; GOOD STABILITY; GRAND CANONICAL MONTE CARLO SIMULATION; POROUS COORDINATION NETWORKS; POST-COMBUSTION CO; PRESENCE OF WATER;

CALCULATIONS; FLUE GASES; FUNCTIONAL GROUPS; SULFUR DIOXIDE;

CARBON DIOXIDE;

EID: 84891422089     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp409361j     Document Type: Article

References (48)

1. Liu, Y.; Wang, Z. U.; Zhou, H.-C. Recent Advances in Carbon Dioxide Capture with Metal-Organic Frameworks Greenhouse Gas Sci. Technol. 2012, 2, 239-259
2. 2 Selectivity J. Am. Chem. Soc. 2013, 135, 10441-10448
3. Britt, D.; Furukawa, H.; Wang, B.; Glover, T. G.; Yaghi, O. M. Highly Efficient Separation of Carbon Dioxide by a Metal-Organic Framework Replete with Open Metal Sites Proc. Natl. Acad. Sci. U. S. A. 2009, 106, 20637-20640
4. 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
5. 2 Uptake in a Cobalt Adeninate Metal-Organic Framework Exhibiting Pyrimidine- and Amino-Decorated Pores J. Am. Chem. Soc. 2010, 132, 38-39
6. Deng, H.; Doonan, C. J.; Furukawa, H.; Ferreira, R. B.; Towne, J.; Knobler, C. B.; Wang, B.; Yaghi, O. M. Multiple Functional Groups of Varying Ratios in Metal-Organic Frameworks Science 2010, 327, 846-850
7. Cohen, S. M. Postsynthetic Methods for the Functionalization of Metal-Organic Frameworks Chem. Rev. 2012, 112, 970-1000
8. 2 Uptake in Zr Metal Organic Framework UIO-66 Chem. Commun. 2013, 49, 3634-3636
9. 2 Capture and Separation from Flue Gas Mixtures: The Effect of Multifunctional Sites on Their Adsorption Capacity and Selectivity Chem. Commun. 2013, 49, 653-661
10. McDonald, T. M.; D'Alessandro, D. M.; Krishna, R.; Long, J. R. Enhanced Carbon Dioxide Capture Upon Incorporation of N,N′-Dimethylethylenediamine in the Metal-Organic Framework Cubttri Chem. Sci. 2011, 2, 2022-2028
11. 2 Capture. Sci. Rep.. 2013, 3.
12. Kim, M.; Cohen, S. M. Discovery, Development, and Functionalization of Zr(IV)-Based Metal-Organic Frameworks CrystEngComm 2012, 14, 4096-4104
13. 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, 3875-3876
14. 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
15. Jiang, H.-L.; Feng, D.; Liu, T.-F.; Li, J.-R.; Zhou, H.-C. Pore Surface Engineering with Controlled Loadings of Functional Groups Via Click Chemistry in Highly Stable Metal-Organic Frameworks J. Am. Chem. Soc. 2012, 134, 14690-14693
16. Myers, A. L.; Prausnitz, J. M. Thermodynamics of Mixed-Gas Adsorption AIChE J. 1965, 11, 121-127
17. Granite, E. J.; Pennline, H. W. Photochemical Removal of Mercury from Flue Gas Ind. Eng. Chem. Res. 2002, 41, 5470-5476
18. Ding, L.; Yazaydin, A. O. How Well Do Metal-Organic Frameworks Tolerate Flue Gas Impurities? J. Phys. Chem. C 2012, 116, 22987-22991
19. 2 Separation Nature 2013, 495, 80-84
20. 2 Capture in Zeolitic Imidazolate Frameworks Phys. Chem. Chem. Phys. 2013, 15, 11856-11861
21. 2 Capture in Metal-Organic Frameworks Langmuir 2012, 28, 8064-8071
22. Kresse, G.; Hafner, J. Ab-Initio Molecular-Dynamics for Open-Shell Transition-Metals Phys. Rev. B 1993, 48, 13115-13118
23. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
24. Materials Studio, 6.0 Ed.; Accelrys, San Diego, 2011.
25. Besler, B. H.; Merz, K. M.; Kollman, P. A. Atomic Charges Derived from Semiempirical Methods J. Comput. Chem. 1990, 11, 431-439
26. 2 Mol. Phys. 1985, 56, 239-253
27. 2 on Silicalite and NAZSM-5 Appl. Surf. Sci. 1997, 120, 81-84
28. Zhang, L.; Siepmann, J. I. Direct Calculation of Henry's Law Constants from Gibbs Ensemble Monte Carlo Simulations: Nitrogen, Oxygen, Carbon Dioxide and Methane in Ethanol Theor. Chem. Acc. 2006, 115, 391-397
29. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of Simple Potential Functions for Simulating Liquid Water J. Chem. Phys. 1983, 79, 926-935
30. 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
31. Mayo, S. L.; Olafson, B. D.; Goddard, W. A. Dreiding-a Generic Force-Field for Molecular Simulations J. Phys. Chem. 1990, 94, 8897-8909
32. 2 Capture from Industrial Gas Mixtures in Metal-Organic Frameworks: A Combined Experimental and Molecular Simulation Study Phys. Chem. Chem. Phys. 2012, 14, 2317-2325
33. 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
34. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
35. Grimme, S. Semiempirical Gga-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
36. 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
37. Hirschfelder, J. O.; Curtiss, C. F.; Bird, R. B. Molecular Theory of Gases and Liquids; John Wiley: New York, 1964.
38. Sarkisov, L.; Harrison, A. Computational Structure Characterisation Tools in Application to Ordered and Disordered Porous Materials Mol. Simul. 2011, 37, 1248-1257
39. Cmarik, G. E.; Kim, M.; Cohen, S. M.; Walton, K. S. Tuning the Adsorption Properties of UiO-66 Via Ligand Functionalization Langmuir 2012, 28, 15606-15613
40. Yang, Q.; Wiersum, A. D.; Llewellyn, P. L.; Guillerm, V.; Serred, C.; Maurin, G. Functionalizing Porous Zirconium Terephthalate UiO-66(Zr) for Natural Gas Upgrading: A Computational Exploration Chem. Commun. 2011, 47, 9603-9605
41. Wu, H.; Chua, S. Y.; Krungleviciute, V.; Tyagi, M.; Chen, P.; Yildirim, T.; Zhou, W. Unusual and Highly Tunable Missing-Linker Defects in Zirconium Metal-Organic Framework UiO-66 and Their Important Effects on Gas Adsorption J. Am. Chem. Soc. 2013, 135, 10525-10532
42. 2 Adsorption in Metal Organic Frameworks J. Phys. Chem. C 2012, 116, 16957-16968
43. 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
44. 2 Capture from Flue Gas Langmuir 2012, 28, 12094-12099
45. 2 Capture Cryst. Growth Des. 2012, 12, 5349-5356
46. 2 Affinity of a UiO-66 Type Metal-Organic Framework Decorated with Dimethyl Groups Dalton Trans. 2012, 41, 9283-9285
47. 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
48. 2 Capture in Natural Gas Upgrading in Metal-Organic Frameworks: A Molecular Simulation Study Ind. Eng. Chem. Res. 2012, 51, 10031-10038