Experimental and molecular simulation studies of CO2 adsorption on zeolitic imidazolate frameworks: ZIF-8 and amine-modified ZIF-8

Adsorption

Volumn 19, Issue 1, 2013, Pages 25-37

  Liu, Defei ^a   Wu, Yongbiao ^a   Xia, Qibin ^a   Li, Zhong ^a   Xi, Hongxia ^a  

^a SOUTH CHINA UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Amino modification; CO2 adsorption; Molecular simulation; ZIF 8

Indexed keywords

ADSORPTION SITE; ADSORPTIVE CAPACITY; AMINO FUNCTIONAL GROUP; AMINO-MODIFICATION; AMINO-MODIFIED; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRON-DONATING EFFECTS; FORCE FIELDS; GCMC SIMULATION; GRAND CANONICAL MONTE CARLO SIMULATION; HIGH PRESSURE; HIGH SURFACE AREA; LOW DENSITY; LOWER PRESSURES; MOLECULAR SIMULATIONS; PORE VOLUME; SURFACE AREA; ZEOLITIC IMIDAZOLATE FRAMEWORKS; ZIF-8;

ADSORPTION; ADSORPTION ISOTHERMS; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; FUNCTIONAL GROUPS; MOLECULAR STRUCTURE;

CARBON DIOXIDE;

EID: 84873681521     PISSN: 09295607     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10450-012-9407-1     Document Type: Article

References (53)

1. 2 from flue gas: a review. Sep. Sci. Technol. 40(1-3), 321-348 (2005) (Pubitemid 40250870)
2. Agnihotri, S., Rood, M.J., Rostam-Abadi, M.: Adsorption equilibrium of organic vapors on single-walled carbon nanotubes. Carbon 43(11), 2379-2388 (2005). doi: 10.1016/j.carbon.2005.04.020 (Pubitemid 41084798)
3. Ahnfeldt, T., Gunzelmann, D., Loiseau, T., Hirsemann, D., Senker, J., Ferey, G., Stock, N.: Synthesis and modification of a functionalized 3D open-framework structure with MIL-53 topology. Inorg. Chem. 48(7), 3057-3062 (2009)
4. Arstad, B., Fjellvåg, H., Kongshaug, K., Swang, O., Blom, R.: Amine functionalised metal organic frameworks (MOFs) as adsorbents for carbon dioxide. Adsorption 14(6), 755-762 (2008). doi: 10.1007/s10450-008-9137-6
5. 2 storage. Langmuir 24(12), 6270-6278 (2008). doi: 10.1021/la800369s
6. Babarao, R., Jiang, J.: Unprecedentedly high selective adsorption of gas mixtures in rho zeolite-like metal-organic framework: a molecular simulation study. J. Am. Chem. Soc. 131(32), 11417-11425 (2009). doi: 10.1021/ja901061j
7. 4 mixture in metal-exposed, catenated, and charged metal-organic frameworks. Langmuir 25(9), 5239-5247 (2008). doi: 10.1021/la803074g
8. Babarao, R., Tong, Y.H., Jiang, J.W.: Molecular insight into adsorption and diffusion of alkane isomer mixtures in metal-organic frameworks. J. Phys. Chem. B 113(27), 9129-9136 (2009). doi: 10.1021/jp902253p
9. 4 using mixed-ligand metal-organic frameworks. Langmuir 24(16), 8592-8598 (2008). doi: 10.1021/la800555x
10. 2 greenhouse gas by ammonia scrubbing. Ind. Eng. Chem. Res. 36(6), 2490-2493 (1997). doi: 10.1021/ie960748j (Pubitemid 127697652)
11. 2 capture. Science 319(5865), 939-943 (2008). doi: 10.1126/science.1152516 (Pubitemid 351263761)
12. 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. 131(11), 3875-3877 (2009). doi: 10.1021/ja809459e
13. Bauer, S., Serre, C., Devic, T., Horcajada, P., Marrot, J., Ferey, G., Stock, N.: High-throughput assisted rationalization of the formation of metal organic frameworks in the iron(III) aminoterephthalate solvothermal system. Inorg. Chem. 47(17) (2008). doi: 10.1021/ic800538r
14. 2-containing gas mixtures over amine-bearing pore-expanded MCM-41 silica: application for gas purification. Ind. Eng. Chem. Res. 49(1), 359-365 (2010)
15. Chen, B., Wang, X., Zhang, Q., Xi, X., Cai, J., Qi, H., Shi, S., Wang, J., Yuan, D., Fang, M.: Synthesis and characterization of the interpenetrated MOF-5. J. Mater. Chem. 20(18) (2010). doi: 10.1039/B922528E
16. Choi, S., Drese, J.H., Jones, C.W.: Adsorbent materials for carbon dioxide capture from large anthropogenic point sources. ChemSusChem 2(9), 796-854 (2009)
17. 4. J. Am. Chem. Soc. 131(18), 6326-6327 (2009)
18. Couck, S., Gobechiya, E., Kirschhock, C.E.A., Serra-Crespo, P., Juan-Alcaniz, J., Joaristi, A.M., Stavitski, E., Gascon, J., Kapteijn, F., Baron, G.V., Denayer, J.F.M.: Adsorption and separation of light gases on an amino-functionalized metal-organic framework: an adsorption and in situ XRD study. ChemSusChem 5(4), 740-750 (2012)
19. Devic, T., Vimont, A., Greneche, J., Moreau, F., Magnier, E., Filinchuk, Y., Marrot, J., Lavalley, J., Daturi, M., Ferey, G.: Functionalization in flexible porous solids: effects on the pore opening and the host-guest interactions. J. Am. Chem. Soc. 132(3), 1127-1136 (2012)
20. Duren, T., Snurr, R.Q.: Assessment of isoreticular metal-organic frameworks for adsorption separations: a molecular simulation study of methane/n-butane mixtures. J. Phys. Chem. B. 108(40) (2004)
21. 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 295(18), 469-471 (2002) (Pubitemid 34101630)
22. 2 reversibly. J. Am. Chem. Soc. 130(10), 2902-2903 (2008) (Pubitemid 351455938)
23. 2 adsorption in metal organic frameworks. J. Phys. Chem. C 114(37), 15735-15740 (2010)
24. 2 separation in zeolites and metal-organic frameworks. Langmuir 26(4), 2975-2978 (2009). doi: 10.1021/la9041875
25. Liu, D., Zheng, C., Yang, Q., Zhong, C.: Understanding the adsorption and diffusion of carbon dioxide in zeolitic imidazolate frameworks: a molecular simulation study. J. Phys. Chem. C 113(12), 5004-5009 (2009). doi: 10.1021/jp809373r
26. 2 capture by carbon nanotubes, activated carbons, and zeolites. Energy Fuels 22(5), 3050-3056 (2008). doi: 10.1021/ef8000086
27. Materials Studio: Materials Studio 4.4. v. Accelrys, Inc., San Diego (2009)
28. Morris, W., Leung, B., Furukawa, H., Yaghi, O.K., 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. 132(32) (2010)
29. 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. 130(1-3), 76-82 (2010). doi: 10.1016/j.micromeso. 2009.10.015
30. Mulliken, R.S.: Electronic population analysis on LCAO-MO molecular wave functions. J. Chem. Phys. 23, 1833-1840 (1955)
31. Myers, A.L.: Adsorption in porous materials at high pressure: theory and experiment. Langmuir 18(26) (2002)
32. 2 on zeolitic imidazolate frameworks: experiments and simulations. Chem., Eur. J. 16(5), 1560-1571 (2010). doi: 10.1002/chem.200902144
33. Park, K.S., Ni, Z., Côté, 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. USA 103(27), 10186-10191 (2006). doi: 10.1073/pnas.0602439103 (Pubitemid 44051141)
34. Perdew, J.P., Wang, Y.: Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45(23), 13244-13249 (1992)
35. Phan, A., Doonan, C.J., Uribe-Romo, F.J., Knobler, C.B., O'Keeffe, M., Yaghi, O.M.: Synthesis, structure, and carbon dioxide capture properties of zeolitic imidazolate frameworks. Acc. Chem. Res. 43(1), 58-67 (2009). doi: 10.1021/ar900116g
36. 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. 114(25), 10024-10035 (1992). doi: 10.1021/ja00051a040
37. 2 adsorption. Chem. Eng. J. 171(3), 760-774 (2011)
38. Serra-Crespo, P., Ramos-Fernandez, E.V., Gascon, J., Kapteijn, F.: Synthesis and characterization of an amino functionalized MIL-101(Al): separation and catalytic properties. Chem. Mater. 23, 2565-2572 (2011)
39. Sirjoosingh, A., Alavi, S., Woo, T.K.: Grand-canonical Monte Carlo and molecular-dynamics simulations of carbon-dioxide and carbon-monoxide adsorption in zeolitic imidazolate framework materials. J. Phys. Chem. C 114(5), 2171-2178 (2010). doi: 10.1021/jp908058n
40. 2-MIL-53(Al). Langmuir 27, 3970-3976 (2011)
41. 2 from flue gas via multiwalled carbon nanotubes. Sci. Total Environ. 407(8), 3017-3023 (2009)
42. 2 on amine-functionalized Y-type zeolites. Energy Fuels 24(2), 1441-1448 (2010). doi: 10.1021/ef901077k
43. Torrisi, A., Mellot-Draznieks, C., Bell, R.G.: Impact of ligands on CO(2) adsorption in metal-organic frameworks: first principles study of the interaction of CO(2) with functionalized benzenes. II. Effect of polar and acidic substituents. J. Chem. Phys. 132(4) (2010). doi:Artn 044705
44. Tranchemontagne, D.J., Hunt, J.R., Yaghi, O.M.: Room temperature synthesis of metal-organic frameworks: MOF-5, MOF-74, MOF-177, MOF-199, and IRMOF-0. Tetrahedron 64(36), 8553-8557 (2008). doi: 10.1016/j.tet.2008.06.036
45. Tsuzuki, S., Luthi, H.P.: Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: assessing the PW91 model. J. Chem. Phys. 114(9), 3949-3957 (2001) (Pubitemid 32255018)
46. 2 adsorption at low pressures. Chem. Commun. 35, 5230-5232 (2009)
47. 4 separation: a route to achieving high adsorption selectivity. J. Mater. Chem. 20(4) (2010)
48. 2 "molecular basket" adsorbents based on polymer modified mesoporous molecular sieve MCM-41. Microporous Mesoporous Mater. 62(1-2), 29-45 (2003) (Pubitemid 36996793)
49. Xue, C., Zhong, C.: Molecular simulation study of hexane diffusion in dynamic metal-organic frameworks. Chin. J. Chem. 27(3), 472-478 (2009). doi: 10.1002/cjoc.200990077
50. Zhang, L., Wang, Q., Liu, Y.-C.: Design for hydrogen storage materials via observation of adsorption sites by computer tomography. J. Phys. Chem. B 111(17), 4291-4295 (2007). doi: 10.1021/jp0713918 (Pubitemid 46787620)
51. 2 uptake in metal-organic frameworks. Ind. Eng. Chem. Res. 48(23), 10479-10484 (2009). doi: 10.1021/ie901000x
52. Zhou, M., Wang, Q., Zhang, L., Liu, Y.-C., Kang, Y.: Adsorption sites of hydrogen in zeolitic imidazolate frameworks. J. Phys. Chem. B 113(32), 11049-11053 (2009). doi: 10.1021/jp904170s
53. Zukal, A., Mayerova, J., Cejka, J.: Alkali metal cation doped Al-SBA-15 for carbon dioxide adsorption. Phys. Chem. Chem. Phys. 12(20) (2010)