Computational exploration of metal-organic frameworks for CO2/CH4 separation via temperature swing adsorption

Chemical Engineering Science

Volumn 120, Issue , 2014, Pages 59-66

  Li, Zhengjie ^a   Xiao, Gang ^b   Yang, Qingyuan ^a   Xiao, Yuanlong ^a   Zhong, Chongli ^a  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

^b PetroChina Jilin Petrochemical Company   (China)

Author keywords

Metal organic frameworks; Molecular simulation; Natural gas purification; Temperature swing adsorption; Thermal regeneration energy

Indexed keywords

ADSORPTION; AIR PURIFICATION; CRYSTALLINE MATERIALS; MOLECULAR STRUCTURE; NATURAL GAS; ORGANOMETALLICS; SEPARATION;

COMPUTATIONAL EXPLORATION; METAL ORGANIC FRAMEWORK; METALORGANIC FRAMEWORKS (MOFS); MOLECULAR SIMULATIONS; STRUCTURE PROPERTY RELATIONSHIPS; TEMPERATURE SWING ADSORPTION; TEMPERATURE-SWING ADSORPTION PROCESS; THERMAL REGENERATION;

CARBON DIOXIDE;

EID: 84907271637     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2014.08.003     Document Type: Article

References (70)

1. 4 separation by adsorption using nanoporous metal organic framework copper-benzene-1,3,5-tricarboxylate tablet. Chem. Eng. Technol. 2013, 36:1231-1239.
2. 4 mixture in metal-exposed, catenated, and charged metal-organic fameworks. Langmuir 2009, 25:5239-5247.
3. Babarao R., Dai S., Jiang D. Effect of pore topology and accessibility on gas adsorption capacity in zeolitic-imidazolate frameworks: Bringing molecular simulation close to experiment. J. Phys. Chem. C 2011, 115:8126-8135.
4. 2 over methane. Chem. Commun. 2008, 4135-4137.
5. 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.
6. 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.
7. 4 by fixed-bed adsorption. J. Phys. Chem. C 2008, 112:1575-1581.
8. 2 from flue gas using temperature swing adsorption. Energy Proc. 2011, 4:562-567.
9. 2 affinity in pillared metal-organic frameworks. J. Am. Chem. Soc. 2013, 135:7172-7180.
10. Cohen S.M. Postsynthetic methods for the functionalization of metal-organic frameworks. Chem. Rev. 2012, 112:970-1000.
11. 4. J. Am. Chem. Soc. 2009, 131:6326-6327.
12. D'Alessandro D.M., Smit B., Long J.R. Carbon dioxide capture: prospects for new materials. Angew. Chem. Int. Ed. 2010, 49:6058-6082.
13. 4 separation in ion-exchanged zeolite-like metal organic frameworks with sodalite topology (sod-ZMOFs). J. Phys. Chem. C 2013, 117:15647-15658.
14. 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.
15. Férey G. Hybrid porous solids: past, present, future. Chem. Soc. Rev. 2008, 37:191-214.
16. Férey G., Serre C., Devic T., Maurin G., Jobic H., Llewellyn P.L., Weireld G.D., Vimont A., Daturi M., Chang J.S. Why hybrid porous solids capture greenhouse gases. Chem. Soc. Rev. 2011, 40:550-562.
17. 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.
18. 4 mixtures with the MIL-53(Al) metal-organic framework. Microporous Mesoporous Mater. 2009, 120:221-227.
19. Frenkel D., Smit B. Understanding Molecular Simulation: From Algorithms to Applications 2002, Academic Press, San Diego, CA.
20. Gagnon K.J., Perry H.P., Clearfield A. Conventional and unconventional metal-organic frameworks based on phosphonate ligands: MOFs and UMOFs. Chem. Rev. 2012, 112:1034-1054.
21. 2 adsorption using materials screening based on efficient assignment of atomic point charges. J. Am. Chem. Soc. 2012, 134:4313-4323.
22. Harris J.G., Yung K.H. Carbon dioxide[U+05F3]s liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model. J. Phys. Chem. 1995, 99:12021-12024.
23. 4 separations by sulfur-containing PIMs via predictive molecular simulations. Macromolecules 2013, 46:5371-5380.
24. 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.
25. Huang H., Zhang W., Liu D., Liu B., Chen G., Zhong C. Effect of temperature on gas adsorption and separation in ZIF-8: a combined experimental and molecular simulation study. Chem. Eng. Sci. 2011, 66:6297-6305.
26. 2 capture in natural gas upgrading in metal-organic frameworks: a molecular simulation study. Ind. Eng. Chem. Res. 2012, 51:10031-10038.
27. 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.
28. 2 adsorption in metal-organic frameworks. J. Phys. Chem. C 2010, 114:15735-15740.
29. Keskin S. Atomistic simulations for adsorption, diffusion, and separation of gas mixtures in zeolite imidazolate frameworks. J. Phys. Chem. C 2011, 115:800-807.
30. Krishna R., Long J.R. Screening metal-organic frameworks by analysis of transient breakthrough of gas mixtures in a fixed bed adsorber. J. Phys. Chem. C 2011, 115:12941-12950.
31. Krishna R., Van Baten J.M. Hydrogen bonding effects in adsorption of water-alcohol mixtures in zeolites and the consequences for the characteristics of the Maxwell-Stefan diffusivities. Langmuir 2010, 26:10854-10867.
32. Krishna R., Van Baten J.M. In silico screening of metal-organic frameworks in separation applications. Phys. Chem. Chem. Phys. 2011, 13:10593-10616.
33. Li J., Ma Y., McCarthy M.C., Sculley J., Yu J., Jeong H.K., Balbuena P.B., Zhou H. Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks. Coord. Chem. Rev. 2011, 255:1791-1823.
34. Li J., Sculley J., Zhou H. Metal-organic frameworks for separations. Chem. Rev. 2012, 112:869-932.
35. 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. (Private communication for the estimation method for heat capacity).
36. 2 separation in zeolites and metal-organic frameworks. Langmuir 2009, 25:5918-5926.
37. Liu B., Yang Q., Xue C., Zhong C., Chen B., Smit B. Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: a molecular simulation study. J. Phys. Chem. C 2008, 112:9854-9860.
38. 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.
39. Mason J.A., Sumida K., Herm Z.R., Krishna R., Long J.R. Evaluating metal-organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption. Energy Environ. Sci. 2011, 4:3030-3040.
40. Mayo S.L., Olafson B.D., Goddard W.A. DREIDING: a generic force field for molecular simulations. J. Phys. Chem. 1990, 94:8897-8909.
41. 2(dobpdc). J. Am. Chem. Soc. 2012, 134:7056-7065.
42. Mu B., Schoenecker P.M., Walton K.S. Gas adsorption study on mesoporous metal-organic framework UMCM-1. J. Phys. Chem. C 2010, 114:6464-6471.
43. Mu B., Walton K.S. Thermal analysis and heat capacity study of metal-organic frameworks. J. Phys. Chem. C 2011, 115:22748-22754.
44. 2 adsorbents in pressure swing adsorption processes. ChemSusChem 2012, 5:762-776.
45. Rappe A.K, Casewit C.J., Colwel K.S., Goddard W.A, Skif W.M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114:10024-10039.
46. Rowsell J.L.C., Yaghi O.M. Metal-organic frameworks: a new class of porous materials. Microporous Mesoporous Mater. 2004, 73:3-14.
47. Sculley J.P., Verdegaal W.M., Lu W.G., Wriedt M., Zhou H. High-throughput analytical model to evaluate materials for temperature swing adsorption processes. Adv. Mater. 2013, 25:3957-3961.
48. Song L., Jiang C., Zhang J., Sun L., Xu F., Tian Y., You W., Cao Z., Zhang L., Yang D. Heat capacities and thermodynamic properties of MgBTC. J. Therm. Anal. Calorim. 2010, 101:365-370.
49. Stock N., Biswas S. Synthesis of metal-organic frameworks (MOFs): Routes to various MOF topologies, morphologies, and composites. Chem. Rev. 2012, 112:933-969.
50. Sumida K., Rogow D.L., Mason J.A., McDonald T.M., Bloch E.D., Herm Z.R., Bae T.H., Long J.R. Carbon dioxide capture in metal-organic frameworks. Chem. Rev. 2012, 112:724-781.
51. 2 capture from postcombustion gas: a multi-scale computational study. Phys. Chem. Chem. Phys. 2014, 16:15189-15198.
52. Vieillard P. A predictive model for the entropies and heat capacities of zeolites. Eur. J. Miner. 2010, 22:823-836.
53. Vlugt T.J.H., García-Pérez, E., Dubbeldam, D., Ban S., Calero S. Computing the heat of adsorption using molecular simulations: the effect of strong coulombic interactions. J. Chem. Theory Comput. 2008, 4:1107-1118.
54. 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.
55. 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.
56. 2 separation. AIChE J. 2012, 58:2078-2084.
57. 2 capture from flue gas. Langmuir 2012, 28:12094-12099.
58. Xiao Y., Yang Q., Liu D., Zhong C. Computational design of metal-organic frameworks for aniline recovery from aqueous solution. CrystEngComm 2013, 15:9588-9595.
59. 4 separation: a route to achieving high adsorption selectivity. J. Mater. Chem. 2010, 20:706-714.
60. Xu Q., Zhong C. A general approach for estimating framework charges in metal-organic frameworks. J. Phys. Chem. C 2010, 114:5035-5042.
61. Yazaydin A.Ö., 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.
62. 4 gas mixture within the porous zirconium terephthalate UiO-66(Zr): a joint experimental and modeling approach. J. Phys. Chem. C 2011, 115:13768-13774.
63. Yang Q., Wiersum A.D., LIewellyn P.L., Guillerm V., Serre C., Maurin G. Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: a computational exploration. Chem. Commun. 2011, 47:9603-9605.
64. 2 capture in highly porous zirconium oxide based metal-organic frameworks. Chem. Commun. 2012, 48:9831-9833.
65. 2 capture. Angew. Chem. 2013, 125:10506-10510.
66. Yang Q., Liu D., Zhong C., Li J. Development of computational methodologies for metal-organic frameworks and their application in gas separations. Chem. Rev. 2013, 113:8261-8323.
67. 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.
68. 2 by an rht-type metal-organic framework. Langmuir 2012, 28:12122-12133.
69. Zheng C., Zhong C. Estimation of framework charges in covalent organic frameworks using the connectivity-based atom contribution method. J. Phys. Chem. C 2010, 114:9945-9951.
70. Zhou H., Long J.R., Yaghi O.M. Introduction to metal-organic frameworks. Chem. Rev. 2012, 112:673-674.