Computational screening of porous carbons, zeolites, and metal organic frameworks for desulfurization and decarburization of biogas, natural gas, and flue gas

AIChE Journal

Volumn 59, Issue 8, 2013, Pages 2928-2942

  Peng, Xuan ^a,b   Cao, Dapeng ^a  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

^b ZHEJIANG UNIVERSITY   (China)

Author keywords

Adsorption gas; Computer simulations (MC and MD); Decarburization; Desulfurization

Indexed keywords

ACCESSIBLE SURFACE AREAS; ADSORPTION PROPERTIES; EFFECT OF TEMPERATURE; METAL ORGANIC FRAMEWORK; METALORGANIC FRAMEWORKS (MOFS); SEPARATION PERFORMANCE; SIMULTANEOUS REMOVAL; SULFIDE CONCENTRATION;

ADSORBENTS; ADSORPTION; BIOGAS; COMPUTER SIMULATION; DECARBURIZATION; DESULFURIZATION; FLUE GASES; JAVA PROGRAMMING LANGUAGE; NATURAL GAS; POROSITY; POROUS MATERIALS; SODIUM; SULFUR DIOXIDE; ZEOLITES; ZINC SULFIDE;

CARBON DIOXIDE;

EID: 84880627710     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.14046     Document Type: Article

References (90)

1. 2 capture from flue gas. Energy Fuels. 2010;24:5273-5280.
2. Peng X, Cao D, Zhao J. Grand canonical Monte Carlo simulation of methane-carbon dioxide mixtures on ordered mesoporous carbon CMK-1. Sep Purif Technol. 2009;68:50-60.
3. 2 on mesocarbon microbeads: experiment and modeling. AIChE J. 2006;52:994-1003.
4. Crespo D, Qi G, Wang Y, Yang FH, Yang RT. Superior sorbent for natural gas desulfurization. Ind Eng Chem Res. 2008;47:1238-1244.
5. Alonso-Vicario A, Ochoa-Gómez JR, Gil-Río S, Gómez-Jiménez-Aberasturi O, Ramírez-López CA, Torrecilla-Soria J, Domínguez A. Purification and upgrading of biogas by pressure swing adsorption on synthetic and natural zeolites. Micropor Mesopor Mater. 2010;134:100-107.
6. Cosoli P, Ferrone M, Pricl S, Fermeglia M. Hydrogen sulphide removal from biogas by zeolite adsorption: Part I. GCMC molecular simulations. Chem Eng J. 2008;145:86-92.
7. Bhandari DA, Bessho N, Koros WJ. Hollow fiber sorbents for desulfurization of natural gas. Ind Eng Chem Res. 2010;49:12038-12050.
8. Gollakota SV, Chriswell CD. Study of an adsorption process using silicalite for sulfur dioxide removal from combustion gases. Ind Eng Chem Res. 1988;27:139-143.
9. Yan R, Ng YL, Liang DT, Lim CS, Tay JH. Bench-scale experimental study on the effect of flue gas composition on mercury removal by activated carbon adsorption. Energy Fuels. 2003;17:1528-1535.
10. Sowers SL, Gubbins KE. Optimizing removal of trace components from nitrogen/X mixtures using adsorption: theory and simulation. Langmuir. 1995;11:4758-4764.
11. 2 capture. Process Saf Environ Prot. 2008;86:31-36.
12. Iijima S. Helical microtubules of graphitic carbon. Nature. 1991;354:56-58.
13. Peng X, Cao D, Wang W. Heterogeneity characterization of ordered mesoporous carbon adsorbent CMK-1 for methane and hydrogen storage: GCMC simulation and comparison with experiment. J Phys Chem C. 2008;112:13024-13036.
14. 2 storage. Langmuir. 2009;25:10863-10872.
15. 60 intercalated graphite. Ind Eng Chem Res. 2010;49:8787-8796.
16. 2/CO mixtures in hexagonally ordered carbon nanopipes CMK-5. Chem Eng Sci. 2011;66:2266-2276.
17. Peng X, Zhou J, Wang W, Cao D. Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing. Carbon. 2010;48:3760-3768.
18. 2 in zeolite Na-4A. Energy Fuels. 2003;17:977-983.
19. Demontis P, Gulín-González J, Jobic H, Suffritti GB. Diffusion of water in zeolites Na A and NaCa A: a molecular dynamics simulation study. J Phys Chem C. 2010;114:18612-18621.
20. Faux DA, Smith W, Forester TR. Molecular dynamics studies of hydrated and dehydrated Na+-Zeolite-4A. J Phys Chem B. 1997;101:1762-1768.
21. García-Sánchez A, Ania CO, Parra JB, Dubbeldam D, Vlugt TJH, Krishna R, Calero Sa. Transferable force field for carbon dioxide adsorption in zeolites. J Phys Chem C. 2009;113:8814-8820.
22. 2 adsorption in silica zeolites: the impact of pore size and shape. J Phys Chem B. 2002;106:8367-8375.
23. Granato MA, Lamia N, Vlugt TJH, Rodrigues ArE. Adsorption equilibrium of isobutane and 1-butene in zeolite 13X by molecular simulation. Ind Eng Chem Res. 2008;47:6166-6174.
24. Granato MA, Vlugt TJH, Rodrigues AE. Molecular simulation of propane-propylene binary adsorption equilibrium in zeolite 13X. Ind Eng Chem Res. 2007;46:7239-7245.
25. Punnathanam S, Denayer JFM, Daems I, Baron GV, Snurr RQ. Parallel tempering simulations of liquid-phase adsorption of n-alkane mixtures in zeolite LTA-5A. J Phys Chem C. 2011;115:762-769.
26. Subramanian V, Seff K. A near zero coordinate sodium ion in dehydrated zeolite 4A, Na12-A. J Phys Chem. 1977;81:2249-2251.
27. Wu JY, Liu QL, Xiong Y, Zhu AM, Chen Y. Molecular simulation of water/alcohol mixtures' adsorption and diffusion in zeolite 4A membranes. J Phys Chem B. 2009;113:4267-4274.
28. 3]n. Science. 1999;283:1148-1150.
29. Eddaoudi M, Kim J, Rosi N, Vodak D, Wachter J, O'Keeffe M, Yaghi OM. Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage. Science. 2002;295:469-472.
30. D'Alessandro DM, Smit B, Long JR. Carbon dioxide capture: prospects for new materials. Angew Chem Int Ed. 2010;49:6058-6082.
31. Keskin S, Liu J, Rankin RB, Johnson JK, Sholl DS. Progress, opportunities, and challenges for applying atomically detailed modeling to molecular adsorption and transport in metal-organic framework materials. Ind Eng Chem Res. 2008;48:2355-2371.
32. Han SS, Mendoza-Cortes JL, Goddard Iii WA. Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworks. Chem Soc Rev. 2009;38:1460-1476.
33. Czaja AU, Trukhan N, Muller U. Industrial applications of metal-organic frameworks. Chem Soc Rev. 2009;38:1284-1293.
34. Duren T, Bae Y-S, Snurr RQ. Using molecular simulation to characterise metal-organic frameworks for adsorption applications. Chem Soc Rev. 2009;38:1237-1247.
35. Xiang Z, Cao D, Lan J, Wang W, Broom DP. Multiscale simulation and modelling of adsorptive processes for energy gas storage and carbon dioxide capture in porous coordination frameworks. Energy Environmental Science.2010;3:1469-1487.
36. Li J-R, Kuppler RJ, Zhou H-C. Selective gas adsorption and separation in metal-organic frameworks. Chem Soc Rev. 2009;38:1477-1504.
37. 4 storage capacities by lithium doping. Angew Chem Int Ed. 2011;50:491-494.
38. 2 storage. Langmuir. 2008;24:6270-6278.
39. Yazaydin AOzr, Snurr RQ, Park T-H, Koh K, Liu J, LeVan MD, Benin AI, Jakubczak P, Lanuza M, Galloway DB, Low JJ, Willis RR. Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach. J American Chem Soc. 2009;131:18198-18199.
40. 2S in the flexible MIL-53(Cr) and rigid MIL-47(V) MOFs: infrared spectroscopy combined to molecular simulations. J Phys Chem C. 2011;115:2047-2056.
41. Hamon L, Serre C, Devic T, Loiseau T, Millange F, Férey Gr, Weireld GD. Comparative study of hydrogen sulfide adsorption in the MIL-53(Al, Cr, Fe), MIL-47(V), MIL-100(Cr), and MIL-101(Cr) metal-organic frameworks at room temperature. J Am Chem Soc. 2009;131:8775-8777.
42. 2 separation in zeolites and metal-organic frameworks. Langmuir. 2009;25:5918-5926.
43. Herm ZR, Swisher JA, Smit B, Krishna R, Long JR. Metal-organic frameworks as adsorbents for hydrogen purification and precombustion carbon dioxide capture. J Am Chem Soc. 2011;133:5664-5667.
44. Myers AL, Prausnitz JM. Thermodynamics of mixed-gas adsorption. AIChE J. 1965;11:121-127.
45. 2 on triamine-grafted pore-expanded mesoporous MCM-41 silica. Energy Fuels. 2011;25:1310-1315.
46. Wang W, Peng X, Cao D. Capture of trace sulfur gases from binary mixtures by single-walled carbon nanotube arrays: a molecular simulation study. Environ Sci Technol. 2011;45:4832-4838.
47. Calero S, Dubbeldam D, Krishna R, Smit B, Vlugt TJH, Denayer JFM, Martens JA, Maesen TLM. Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites. J Am Chem Soc. 2004;126:11377-11386.
48. Pluth JJ, Smith JV. Accurate redetermination of crystal structure of dehydrated zeolite A. Absence of near zero coordination of sodium. Refinement of silicon, aluminum-ordered superstructure. J Am Chem Soc. 1980;102:4704-4708.
49. García-Pérez E, Dubbeldam D, Maesen TLM, Calero S. Influence of cation Na/Ca ratio on adsorption in LTA 5A: a systematic molecular simulation study of alkane chain length. J Phys Chem B. 2006;110:23968-23976.
50. Yaghi OM, O'Keeffe M, Ockwig NW, Chae HK, Eddaoudi M, Kim J. Reticular synthesis and the design of new materials. Nature. 2003;423:705-714.
51. Barthelet K, Marrot J, Riou D, Férey G. A breathing hybrid organic-inorganic solid with very large pores and high magnetic characteristics. Angew Chem Int Ed. 2002;41:281-284.
52. Rosenbach N, Jobic H, Ghoufi A, Salles F, Maurin G, Bourrelly S, Llewellyn PL, Devic T, Serre C, Férey G. Quasi-elastic neutron scattering and molecular dynamics study of methane diffusion in metal organic frameworks MIL-47(V) and MIL-53(Cr). Angew Chem Int Ed. 2008;47:6611-6615.
53. Chae HK, Siberio-Perez DY, Kim J, Go Y, Eddaoudi M, Matzger AJ, O'Keeffe M, Yaghi OM. A route to high surface area, porosity and inclusion of large molecules in crystals. Nature. 2004;427:523-527.
54. Millward AR, Yaghi OM. Metal-organic frameworks with exceptionally high capacity for storage of carbon dioxide at room temperature. J Am Chem Soc. 2005;127:17998-17999.
55. Côté AP, Benin AI, Ockwig NW, O'Keeffe M, Matzger AJ, Yaghi OM. Porous, crystalline, covalent organic frameworks. Science. 2005;310:1166-1170.
56. El-Kaderi HM, Hunt JR, Mendoza-Cortés JL, Côté AP, Taylor RE, O'Keeffe M, Yaghi OM. Designed synthesis of 3D covalent organic frameworks. Science. 2007;316:268-272.
57. Cao DP, Lan J, Wang WC, Smit B. Li-doped 3D covalent organic frameworks: high capacity hydrogen storage materials. Angew Chem Int Ed. 2009;48:4730.
58. 2 capture by first-principles calculations and molecular simulations. ACS Nano. 2010;4:4225-4237.
59. Lin X, Telepeni I, Blake AJ, Dailly A, Brown CM, Simmons JM, Zoppi M, Walker GS, Thomas KM, Mays TJ, Hubberstey P, Champness NR, Schröder M. High capacity hydrogen adsorption in Cu(II) tetracarboxylate framework materials: the role of pore size, ligand functionalization, and exposed metal sites. J Am Chem Soc. 2009;131:2159-2171.
60. Park KS, Ni Z, Côté AP, Choi JY, Huang R, Uribe-Romo FJ, Chae HK, O'Keeffe M, Yaghi OM. Exceptional chemical and thermal stability of zeolitic imidazolate frameworks. Proc Natl Acad Sci. 2006;103:10186-10191.
61. 2 capture. Science. 2008;319:939-943.
62. Keskin S. Atomistic simulations for adsorption, diffusion, and separation of gas mixtures in zeolite imidazolate frameworks. J Phys Chem C. 2010;115:800-807.
63. Morris W, Leung B, Furukawa H, Yaghi OK, He N, Hayashi H, Houndonougbo Y, Asta M, Laird BB, Yaghi OM. 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.
64. Rosi NL, Kim J, Eddaoudi M, Chen B, O'Keeffe M, Yaghi OM. Rod packings and metal-organic frameworks constructed from rod-shaped secondary building units. J Am Chem Soc. 2005;127:1504-1518.
65. Britt D, Tranchemontagne D, Yaghi OM. Metal-organic frameworks with high capacity and selectivity for harmful gases. Proc Natl Acad Sci. 2008;105:11623-11627.
66. 2 adsorption in isostructural metal-organic frameworks with open metal sites: strong dependence of the binding strength on metal ions. J Am Chem Soc. 2008;130:15268-15269.
67. Grant Glover T, Peterson GW, Schindler BJ, Britt D, Yaghi O. MOF-74 building unit has a direct impact on toxic gas adsorption. Chem Eng Sci. 2011;66:163-170.
68. Liu Y, Eubank JF, Cairns AJ, Eckert J, Kravtsov VC, Luebke R, Eddaoudi M. Assembly of metal-organic frameworks (MOFs) based on indium-trimer building blocks: a porous MOF with soc topology and high hydrogen storage. Angew Chem Int Ed. 2007;46:3278-3283.
69. Liu Y, Kravtsov VC, Larsen R, Eddaoudi M. Molecular building blocks approach to the assembly of zeolite-like metal-organic frameworks (ZMOFs) with extra-large cavities. Chem Commun. 2006:1488-1490.
70. 4 mixture in metal-exposed, catenated, and charged metal-organic frameworks. Langmuir. 2008;25:5239-5247.
71. 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. 2009;131:11417-11425.
72. Hunger J, Beta IA, Böhlig H, Ling C, Jobic H, Hunger B. Adsorption structures of water in NaX studied by DRIFT spectroscopy and neutron powder diffraction. J Phys Chem B. 2006;110:342-353.
73. 2 storage in covalent-organic frameworks: atomistic simulation study. Energy Environ Sci. 2008;1:139-143.
74. Thomson KT, Gubbins KE. Modeling structural morphology of microporous carbons by reverse Monte Carlo. Langmuir. 2000;16:5761-5773.
75. Düren T, Millange F, Férey G, Walton KS, Snurr RQ. Calculating geometric surface areas as a characterization tool for metal-organic frameworks. J Phys Chem C. 2007;111:15350-15356.
76. 2 gases by UMCM-1 and UMCM-2 metal organic frameworks. J Mater Chem. 2011;21:11259-11270.
77. 168 schwarzite, and IRMOF-1: a comparative study from Monte Carlo simulation. Langmuir. 2006;23:659-666.
78. Ohkubo T, Miyawaki J, Kaneko K, Ryoo R, Seaton NA. Adsorption properties of templated mesoporous carbon (CMK-1) for nitrogen and supercritical methane experiment and GCMC simulation. J Phys Chem B. 2002;106:6523-6528.
79. Harris JG, Yung KH. Carbon dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model. J Phys Chem. 1995;99:12021-12024.
80. Peng X, Zhao J, Cao D. Adsorption of carbon dioxide of 1-site and 3-site models in pillared clays: a Gibbs ensemble Monte Carlo simulation. J Colloid Interface Sci. 2007;310:391-401.
81. Nath SK. Molecular simulation of vapor-liquid phase equilibria of hydrogen sulfide and its mixtures with alkanes. J Phys Chem B. 2003;107:9498-9504.
82. Ribeiro MCC. Molecular dynamics simulation of liquid sulfur dioxide. J Phys Chem B. 2006;110:8789-8797.
83. Ohba T, Kojima N, Kanoh H, Kaneko K. Unique hydrogen-bonded structure of water around Ca ions confined in carbon slit pores. J Phys Chem C. 2009;113:12622-12624.
84. Rappe AK, Casewit CJ, Colwell KS, Goddard WA, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J Am Chem Soc. 1992;114:10024-10035.
85. Gaussian 03, Revision C.02, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr, JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, and Pople, JA, Gaussian, Inc., Wallingford CT, 2004.
86. Frenkel D, Smit B. Understanding Molecular Simulation: From Algorithms to Applications. New York: Academic Press, 2002.
87. Allen MP, Tildesley DJ. Computer Simulation of Liquids. Oxford University Press, USA, 1989.
88. Wolf D, Keblinski P, Phillpot SR, Eggebrecht J. Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r[sup-1] summation. J Chem Phys. 1999;110:8254-8282.
89. Gupta A, Chempath S, Sanborn MJ, Clark LA, Snurr RQ. Object-oriented programming paradigms for molecular modeling. Mol Simul. 2003;29:29-46.
90. Peng D-Y, Robinson DB. A new two-constant equation of state. Ind Eng Chem Fundam. 1976;15:59-64.