Enhanced selectivity and capacity of adsorption of CO₂ and CH₄ in zeolite-like metal-organic frameworks with different extra-framework cations: a molecular simulation study

References

• White , C.M. , Smith , D.H. , Jones , K.L. , Goodman , A.L. , Jikich , S.A. , LaCount , R.B. , DuBose , S.B. , Ozdemir , E. , Morsi , B.I. and Schroeder , K.T. 2005 . Sequestration of carbon dioxide in coal with enhanced coalbed methane recovery a review . Energy Fuels , 19 : 659 – 724 .
   Web of Science ®Google Scholar
• Ruthven , D.M. , Farooq , S. and Knaebel , K. 1994 . Pressure Swing Adsorption , New York : VCH Publishers .
   Google Scholar
• Khoo , H.H. and Tan , R.B.H. 2006 . Life cycle investigation of CO2 recovery and sequestration . Environ. Sci. Technol. , 40 : 4016 – 4024 .
   Google Scholar
• Singh , D. , Croiset , E. , Douglas , P.L. and Douglas , M.A. 2003 . Techno-economic study of CO2 capture from an existing coal-fired power plant: MEA scrubbing vs. O2/CO2 recycle combustion . Energy Convers. Manage. , 44 : 3073 – 3091 .
   Web of Science ®Google Scholar
• Gomes , V.G. and Yee , K.W.K. 2002 . Pressure swing adsorption for carbon dioxide sequestration from exhaust gases . Sep. Purif. Technol. , 28 : 161 – 171 .
   Web of Science ®Google Scholar
• Liu , B. and Smit , B. 2009 . Comparative molecular simulation study of CO2/N2 and CH4/N2 separation in zeolites and metal-organic frameworks . Langmuir , 25 : 5918 – 5926 .
   PubMed Web of Science ®Google Scholar
• Babarao , R. , Hu , Z. , Jiang , J. , Chempath , S. and Sandler , S.I. 2006 . Storage and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1: A comparative study from Monte Carlo simulation . Langmuir , 23 : 659 – 666 .
   Web of Science ®Google Scholar
• Babarao , R. and Jiang , J. 2008 . Molecular screening of metal-organic frameworks for CO2 storage . Langmuir , 24 : 6270 – 6278 .
   PubMed Web of Science ®Google Scholar
• Yang , Q. and Zhong , C. 2005 . Molecular simulation of adsorption and diffusion of hydrogen in metal-organic frameworks . J. Phys. Chem. B. , 109 : 11862 – 11864 .
   PubMed Web of Science ®Google Scholar
• Yang , Q. and Zhong , C. 2006 . Molecular simulation of carbon dioxide/methane/hydrogen mixture adsorption in metal-organic frameworks . J. Phys. Chem. B , 110 : 17776 – 17783 .
   PubMed Web of Science ®Google Scholar
• Wang , S. , Yang , Q. and Zhong , C. 2006 . Molecular simulation study of separation of CO2 from alkanes using metal-organic frameworks . J. Phys. Chem. B , 110 : 20526 – 20532 .
   Google Scholar
• Bae , Y.S. , Mulfort , K.L. , Frost , H. , Ryan , P. , Punnathanam , S. , Broadbelt , L.J. , Hupp , J.T. and Snurr , R.Q. 2008 . Separation of CO2 from CH4 using mixed-ligand metal organic frameworks . Langmuir , 24 : 8592 – 8598 .
   PubMed Web of Science ®Google Scholar
• Liu , Y. , Kravtsov , V.C. , Larsen , R. and Eddaoudi , M. 2006 . Molecular building blocks approach to the assembly of zeolite-like metal-organic frameworks (ZMOFs) with extra-large cavities . Chem. Commun. , 14 : 1488 – 1490 .
   PubMed Web of Science ®Google Scholar
• Dincǎ , M. , Dailly , A. , Tsay , C. and Long , J.R. 2007 . Expanded sodalite-type metal-organic frameworks: Increased stability and H2 adsorption through ligand-directed catenation . Inorg. Chem. , 47 : 11 – 13 .
   Google Scholar
• Liu , Y. , Kravtsov , V.C. and Eddaoudi , M. 2008 . Template-directed assembly of zeolite-like metal-organic frameworks (ZMOFs): A usf-ZMOF with an unprecedented zeolite topology . Angew. Chem. Int. Ed. , 47 : 8446 – 8449 .
   PubMed Web of Science ®Google Scholar
• Sava , D.F. , Kravtsov , V.C. , Nouar , F. , Wojtas , L. , Eubank , J.F. and Eddaoudi , M. 2008 . Quest for zeolite-like metal-organic frameworks: On pyrimidinecarboxylate bis-chelating bridging ligands . JACS , 130 : 3768 – 3770 .
   PubMed Web of Science ®Google Scholar
• Zhang , L. , Qu , X. , Bi , M. , Wang , S. , Gong , S. , Huo , Q. and Liu , Y. 2009 . Synthesis and crystal structure of Cu2[bbimb]: A metal-organic framework with Zeolite ABW topology . Microporous Mesoporous Mater. , 119 : 344 – 348 .
   Google Scholar
• Liu , Y. , Eubank , J.F. , Cairns , A.J. , Eckert , J. , Kravtsov , V.C. , Luebke , R. and Eddaoudi , M. 2007 . 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. , 46 : 3278 – 3283 .
   PubMed Web of Science ®Google Scholar
• Babarao , R. and Jiang , J. 2008 . Diffusion and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1: A comparative study from molecular dynamics simulation . Langmuir , 24 : 5474 – 5484 .
   PubMed Web of Science ®Google Scholar
• Yazaydın , A.O.z.r. , Benin , A.I. , Faheem , S.A. , Jakubczak , P. , Low , J.J. , Willis , R.R. and Snurr , R.Q. 2009 . Enhanced CO2 Adsorption in metal-organic frameworks via occupation of open-metal sites by coordinated water molecules . Chem. Mater. , 21 : 1425 – 1430 .
   Web of Science ®Google Scholar
• Babarao , R. and Jiang , J. 2009 . Unprecedentedly high selective adsorption of gas mixtures in rho zeolite-like metal-organic framework: A molecular simulation study . JACS , 131 : 11417 – 11425 .
   PubMed Web of Science ®Google Scholar
• Babarao , R. and Jiang , J. 2009 . Upgrade of natural gas in rho-zeolite-like metal-organic framework and effect of water: a computational study . Energy Environ. Sci. , 2 : 1088 – 1093 .
   Web of Science ®Google Scholar
• Alkordi , M.H. , Liu , Y. , Larsen , R.W. , Eubank , J.F. and Eddaoudi , M. 2008 . Zeolite-like metal-organic frameworks as platforms for applications: On metalloporphyrin-based catalysts . JACS , 130 : 12639 – 12641 .
   PubMed Web of Science ®Google Scholar
• Nouar , F. , Eckert , J. , Eubank , J.F. , Forster , P. and Eddaoudi , M. 2009 . Zeolite-like metal-organic frameworks (ZMOFs) as hydrogen storage platform: Lithium and magnesium ion-exchange and H2-(rho-ZMOF) interaction studies . JACS , 131 : 2864 – 2870 .
   PubMed Web of Science ®Google Scholar
• Lochan , R.C. and Head-Gordon , M. 2006 . Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions Electronic supplementary information (ESI) . PCCP , 8 : 1463 – 9076 .
   Google Scholar
• Mellot , C. and Lignières , J. 1997 . Monte Carlo simulations of N2 and O2 adsorption in silicalite and CaLSX zeolites . Mol. Simul. , 18 : 349 – 365 .
   Web of Science ®Google Scholar
• Rivera-Ramos , M.E. , Ruiz-Mercado , G.J. and Hernández-Maldonado , A.J. 2008 . Separation of CO2 from light gas mixtures using ion-exchanged silicoaluminophosphate nanoporous sorbents . Ind. Eng. Chem. Res. , 47 : 5602 – 5610 .
   Web of Science ®Google Scholar
• Rappe , A.K. , Casewit , C.J. , Colwell , K.S. , Goddard , W.A. and Skiff , W.M. 2002 . UFF a full periodic table force field for molecular mechanics and molecular dynamics simulations . JACS , 114 : 10024 – 10035 .
   Google Scholar
• Liu , J. , Lee , J.Y. , Pan , L. , Obermyer , R.T. , Simizu , S. , Zande , B. , Li , J. , Sankar , S.G. and Johnson , J.K. 2008 . Adsorption and diffusion of hydrogen in a new metal-organic framework material: [Zn(bdc)(ted)0.5] . J. Phys. Chem. C , 112 : 2911 – 2917 .
   Web of Science ®Google Scholar
• Liu , B. , Yang , Q. , Xue , C. , Zhong , C. , Chen , B. and Smit , B. 2008 . Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study . J. Phys. Chem. C , 112 : 9854 – 9860 .
   Web of Science ®Google Scholar
• Accelrys , I. 2003 . Materials Studio, 3.0 V , San Diego, CA : Accelrys, Inc. .
   Google Scholar
• Frisch , M.J. , Trucks , G.W. , Schlegel , H.B. , Scuseria , G.E. , Robb , M.A. , Cheeseman , J.R. , Zakrzewski , V.G. , Montgomery , J.A. , Stratmann , R.E. , Burant , J.C. , Dapprich , S. , Millam , J.M. , Daniels , A.D. , Kudin , K.N. , Strain , M.C. , Farkas , O. , Tomasi , J. , Barone , V. , Cossi , M. , Cammi , R. , Mennucci , B. , Pomelli , C. , Adamo , C. , Clifford , S. , Ochterski , J. , Petersson , G.A. , Ayala , P.Y. , Cui , Q. , Morokuma , K. , Malick , D.K. , Rabuck , A.D. , Raghavachari , K. , Foresman , J.B. , Cioslowski , J. , Ortiz , J.V. , Stefanov , B.B. , Liu , G. , Liashenko , A. , Piskorz , P. , Komaromi , I. , Gomperts , G. , Martin , R.L. , Fox , D.J. , Keith , T. , Al-Laham , M.A. , Peng , C.Y. , Nanayakkara , A. , Gonzalez , C. , Challacombe , M. , Gill , P.M.W. , Johnson , B.G. , Chen , W. , Wong , M.W. , Andres , J.L. , Head-Gordon , M. , Replogle , E.S. and Pople , J.A. 2004 . Gaussian 03, revision D.01 , Pittsburgh, PA : Gaussian, Inc. .
   Google Scholar
• Besler , B.H. , Merz , K.M. and Kollman , P.A. 1990 . Atomic charges derived from semiempirical methods . J. Comput. Chem , 11 : 431 – 439 .
   Web of Science ®Google Scholar
• Hirotani , A. , Mizukami , K. , Miura , R. , Takaba , H. , Miya , T. , Fahmi , A. , Stirling , A. , Kubo , M. and Miyamoto , A. 1997 . Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5 . Appl. Surf. Sci. , 120 : 81 – 84 .
   Web of Science ®Google Scholar
• Frenkel , D. and Smit , B. 1996 . Understanding molecular simulation: From algorithms to applications , New York : Academic Press .
   Google Scholar
• Yang , Q. , Zhong , C. and Chen , J.F. 2008 . Computational study of CO2 storage in metal organic frameworks . J. Phys. Chem. C , 112 : 1562 – 1569 .
   Web of Science ®Google Scholar
• Frost , H. , Duren , T. and Snurr , R.Q. 2006 . Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks . J. Phys. Chem. B , 110 : 9565 – 9570 .
   PubMed Web of Science ®Google Scholar
• Dzhigit , O.M. , Kiselev , A.V. , Mikos , K.N. , Muttik , G.G. and Rahmanova , T.A. 1971 . Heats of adsorption of water vapour on X-Zeolites containing Li+,Na+,K+,Rb+ and Cs2+cations . J. Chem. Soc. Faraday Trans. , 67 : 458 – 467 .
   Google Scholar
• Clark , L.A. , Gupta , A. and Snurr , R.Q. 1998 . Siting and segregation effects of simple molecules in zeolites MFI, MOR, and BOG . J. Phys. Chem. B , 102 : 6720 – 6731 .
   Web of Science ®Google Scholar
• Martin-Calvo , A. , Garcia-Perez , E. , Manuel Castillo , J. and Calero , S. 2008 . Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks . PCCP , 10 : 7085 – 7091 .
   PubMed Web of Science ®Google Scholar
• Babarao , R. , Jiang , J. and Sandler , S.I. 2009 . Molecular simulations for adsorptive separation of CO2/CH4 mixture in metal-exposed, catenated, and charged metal-organic frameworks . Langmuir , 25 : 5239 – 5247 .
   PubMed Web of Science ®Google Scholar
• Bae , Y.S. , Farha , O.K. , Spokoyny , A.M. , Mirkin , C.A. , Hupp , J.T. and Snurr , R.Q. 2008 . Carborane-based metal-organic frameworks as highly selective sorbents for CO2 over methane . Chem. Commun. , 35 : 4135 – 4137 .
   Google Scholar
• Bastin , L. , Barcia , P.S. , Hurtado , E.J. , Silva , J.A.C. , Rodrigues , A.E. and Chen , B. 2008 . A microporous metal-organic framework for separation of CO2/N2 and CO2/CH4 by fixed-bed adsorption . J. Phys. Chem. C , 112 : 1575 – 1581 .
   Web of Science ®Google Scholar
• Myers , A.L. and Prausnitz , J.M. 1965 . Thermodynamics of mixed-gas adsorption . AlChE J. , 11 : 121 – 126 .
   Web of Science ®Google Scholar
• Maurin , G. , Llewellyn , Ph. , Poyet , Th. and Kuchta , B. 2004 . Influence of extra-framework cations on the adsorption properties of X-Faujasite systems: Microcalorimetry and molecular simulations . J. Phys. Chem. B , 109 : 125 – 129 .
   Google Scholar
• Akutagawa , T. , Nakmaura , T. , Inabe , T. and Underhill , A.E. 1997 . Crystal structure and electrical conductivity of [NH4 +][18-crown-6][Ni(dmit)2]3 . Synth. Met. , 86 : 1861 – 1862 .
   Web of Science ®Google Scholar
• Dubbeldam , D. , Calero , S. , Vlugt , T.J.H. , Krishna , R. , Maesen , T.L.M. and Smit , B. 2004 . United atom force field for alkanes in nanoporous materials . J. Phys. Chem. B. , 108 : 12301 – 12313 .
   Web of Science ®Google Scholar