메뉴 건너뛰기




Volumn 41, Issue 9, 2015, Pages 713-726

Computational screening of ZIFs for CO2 separations

Author keywords

adsorption; diffusion; membrane; metal organic framework; zeolite

Indexed keywords

ADSORPTION; BINARY MIXTURES; CARBON DIOXIDE; DIFFUSION; GAS MIXTURES; GAS PERMEABILITY; GASES; MEMBRANES; METAL-ORGANIC FRAMEWORKS; MOLECULAR STRUCTURE; OIL FIELD EQUIPMENT; ORGANIC POLYMERS; ORGANOMETALLICS; POROUS MATERIALS; SEPARATION; ZEOLITES;

EID: 84927175343     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2014.923568     Document Type: Article
Times cited : (27)

References (49)
  • 1
    • 84865739381 scopus 로고    scopus 로고
    • Recent advances in carbon dioxide capture with metal-organic frameworks
    • Liu YY, Wang ZYU, Zhou HC. Recent advances in carbon dioxide capture with metal-organic frameworks. Greenhouse Gases Sci Technol. 2012; 2: 239-259.
    • (2012) Greenhouse Gases Sci Technol , vol.2 , pp. 239-259
    • Liu, Y.Y.1    Wang, Z.Y.U.2    Zhou, H.C.3
  • 3
  • 6
    • 39349109812 scopus 로고    scopus 로고
    • High-throughput synthesis of zeolitic imidazolate frameworks and application to CO 2 capture
    • Banerjee R, Phan A, Wang B, Knobler C, Furukawa H, O'Keeffe M, Yaghi OM. High-throughput synthesis of zeolitic imidazolate frameworks and application to CO 2 capture. Science. 2008; 319: 939-943.
    • (2008) Science , vol.319 , pp. 939-943
    • Banerjee, R.1    Phan, A.2    Wang, B.3    Knobler, C.4    Furukawa, H.5    O'Keeffe, M.6    Yaghi, O.M.7
  • 7
    • 77954720035 scopus 로고    scopus 로고
    • Molecular simulation for adsorption and separation of CH 4/H 2 in zeolitic imidazolate frameworks
    • Guo H, Shi F, Ma Z, Liu X. Molecular simulation for adsorption and separation of CH 4/H 2 in zeolitic imidazolate frameworks. J Phys Chem C. 2010; 114: 12158-12165.
    • (2010) J Phys Chem C , vol.114 , pp. 12158-12165
    • Guo, H.1    Shi, F.2    Ma, Z.3    Liu, X.4
  • 8
    • 77952063149 scopus 로고    scopus 로고
    • Molecular simulation studies of separation of CO 2/N 2, CO 2/CH 4, and CH 4/N 2 by ZIFs
    • Liu B, Smit B. Molecular simulation studies of separation of CO 2/N 2, CO 2/CH 4, and CH 4/N 2 by ZIFs. J Phys Chem C. 2010; 114: 8515-8522.
    • (2010) J Phys Chem C , vol.114 , pp. 8515-8522
    • Liu, B.1    Smit, B.2
  • 9
    • 65249181545 scopus 로고    scopus 로고
    • Understanding the adsorption and diffusion of carbon dioxide in zeolitic imidazolate frameworks: A molecular simulation study
    • 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. 2009; 113: 5004-5009.
    • (2009) J Phys Chem C , vol.113 , pp. 5004-5009
    • Liu, D.1    Zheng, C.2    Yang, Q.3    Zhong, C.4
  • 10
    • 70350152558 scopus 로고    scopus 로고
    • Adsorption and diffusion of light gases in ZIF-68 and ZIF-70: A simulation study
    • Rankin RB, Liu J, Kulkarni AD, Johnson JK. Adsorption and diffusion of light gases in ZIF-68 and ZIF-70: a simulation study. J Phys Chem C. 2009; 113: 16906-16914.
    • (2009) J Phys Chem C , vol.113 , pp. 16906-16914
    • Rankin, R.B.1    Liu, J.2    Kulkarni, A.D.3    Johnson, J.K.4
  • 11
    • 77954218573 scopus 로고    scopus 로고
    • In silica screening of zeolite membranes for CO 2 capture
    • Krishna R, van Baten JM. In silica screening of zeolite membranes for CO 2 capture. J Membr Sci. 2010; 360: 323-333.
    • (2010) J Membr Sci , vol.360 , pp. 323-333
    • Krishna, R.1    Van Baten, J.M.2
  • 12
    • 78751665775 scopus 로고    scopus 로고
    • Atomistic simulations for adsorption, diffusion, and separation of gas mixtures in zeolite imidazolate frameworks
    • Keskin S. Atomistic simulations for adsorption, diffusion, and separation of gas mixtures in zeolite imidazolate frameworks. J Phys Chem C. 2011; 115: 800-807.
    • (2011) J Phys Chem C , vol.115 , pp. 800-807
    • Keskin, S.1
  • 13
    • 79959494205 scopus 로고    scopus 로고
    • Molecular simulations and theoretical predictions for adsorption and diffusion of CH 4/H 2 and CO 2/CH 4 mixtures in ZIF-68 and ZIF-70
    • Liu J, Keskin S, Sholl D, Johnson JK. Molecular simulations and theoretical predictions for adsorption and diffusion of CH 4/H 2 and CO 2/CH 4 mixtures in ZIF-68 and ZIF-70. J Phys Chem C. 2011; 115: 12560-12566.
    • (2011) J Phys Chem C , vol.115 , pp. 12560-12566
    • Liu, J.1    Keskin, S.2    Sholl, D.3    Johnson, J.K.4
  • 14
    • 84862012332 scopus 로고    scopus 로고
    • Large-scale computational screening of metal-organic frameworks for CH 4/H 2 separation
    • Wu D, Wang C, Liu B, Liu D, Yang Q, Zhong C. Large-scale computational screening of metal-organic frameworks for CH 4/H 2 separation. AIChE J. 2012; 58: 2078-2084.
    • (2012) AIChE J , vol.58 , pp. 2078-2084
    • Wu, D.1    Wang, C.2    Liu, B.3    Liu, D.4    Yang, Q.5    Zhong, C.6
  • 15
    • 80053260428 scopus 로고    scopus 로고
    • Effect of temperature on gas adsorption and separation in ZIF-8: A combined experimental and molecular simulation study
    • Huang HL, Zhang WJ, Liu DH, Liu B, Chen GJ, Zhong CL. 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.
    • (2011) Chem Eng Sci , vol.66 , pp. 6297-6305
    • Huang, H.L.1    Zhang, W.J.2    Liu, D.H.3    Liu, B.4    Chen, G.J.5    Zhong, C.L.6
  • 16
    • 84864247741 scopus 로고    scopus 로고
    • Understanding the potential of zeolite imidazolate framework membranes in gas separations using atomically detailed calculations
    • Atci E, Keskin S. Understanding the potential of zeolite imidazolate framework membranes in gas separations using atomically detailed calculations. J Phys Chem C. 2012; 116: 15525-15537.
    • (2012) J Phys Chem C , vol.116 , pp. 15525-15537
    • Atci, E.1    Keskin, S.2
  • 17
    • 52449121242 scopus 로고    scopus 로고
    • Crystals as molecules: Postsynthesis covalent functionalization of zeolitic imidazolate frameworks
    • Morris W, Doonan CJ, Furukawa H, Banerjee R, Yaghi OM. Crystals as molecules: postsynthesis covalent functionalization of zeolitic imidazolate frameworks. J Am Chem Soc. 2008; 130: 12626-12627.
    • (2008) J Am Chem Soc , vol.130 , pp. 12626-12627
    • Morris, W.1    Doonan, C.J.2    Furukawa, H.3    Banerjee, R.4    Yaghi, O.M.5
  • 18
    • 67749142088 scopus 로고    scopus 로고
    • Control of pore size and functionality in isoreticular zeolitic imidazolate frameworks and their carbon dioxide selective capture properties
    • Banerjee R, Furukawa H, Britt D, Knobler C, O'Keeffe M, Yaghi OM. 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.
    • (2009) J Am Chem Soc , vol.131 , pp. 3875-3877
    • Banerjee, R.1    Furukawa, H.2    Britt, D.3    Knobler, C.4    O'Keeffe, M.5    Yaghi, O.M.6
  • 19
    • 0042041206 scopus 로고
    • UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
    • 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.
    • (1992) J Am Chem Soc , vol.114 , pp. 10024-10035
    • Rappe, A.K.1    Casewit, C.J.2    Colwell, K.S.3    Goddard, W.A.4    Skiff, W.M.5
  • 20
    • 84857410383 scopus 로고    scopus 로고
    • Atomically detailed models for transport of gas mixtures in ZIF membranes and ZIF/polymer composite membranes
    • Atci E, Keskin S. Atomically detailed models for transport of gas mixtures in ZIF membranes and ZIF/polymer composite membranes. Ind Eng Chem Res. 2012; 51: 3091-3100.
    • (2012) Ind Eng Chem Res , vol.51 , pp. 3091-3100
    • Atci, E.1    Keskin, S.2
  • 21
    • 84869012950 scopus 로고    scopus 로고
    • Predicting the performance of zeolite imidazolate framework/polymer mixed matrix membranes for CO 2 CH 4, and H 2 separations using molecular simulations
    • Yilmaz G, Keskin S. Predicting the performance of zeolite imidazolate framework/polymer mixed matrix membranes for CO 2, CH 4, and H 2 separations using molecular simulations. Ind Eng Chem Res. 2012; 51: 14218-14228.
    • (2012) Ind Eng Chem Res , vol.51 , pp. 14218-14228
    • Yilmaz, G.1    Keskin, S.2
  • 22
    • 36449001823 scopus 로고
    • Path integral simulations of mixed para-D 2 and ortho-D 2 clusters: The orientational effects
    • Buch V. Path integral simulations of mixed para-D 2 and ortho-D 2 clusters: the orientational effects. J. Chem. Phys. 1994; 100: 7610-7629.
    • (1994) J. Chem. Phys , vol.100 , pp. 7610-7629
    • Buch, V.1
  • 23
    • 0001061046 scopus 로고    scopus 로고
    • Transferable potentials for phase equilibria. 1. United-atom description of N-alkanes
    • Martin MG, Siepmann JI. Transferable potentials for phase equilibria. 1. United-atom description of N-alkanes. J Phys Chem B. 1998; 102: 2569-2577.
    • (1998) J Phys Chem B , vol.102 , pp. 2569-2577
    • Martin, M.G.1    Siepmann, J.I.2
  • 24
    • 0035389955 scopus 로고    scopus 로고
    • Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
    • Potoff JJ, Siepmann JI. Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen. AIChE J. 2001; 47: 1676-1682.
    • (2001) AIChE J , vol.47 , pp. 1676-1682
    • Potoff, J.J.1    Siepmann, J.I.2
  • 25
    • 0034833587 scopus 로고    scopus 로고
    • Prediction of permeation properties of CO 2 and N 2 through silicalite via molecular simulations
    • Makrodimitris K, Papadopoulos GK, Theodorou DN. Prediction of permeation properties of CO 2 and N 2 through silicalite via molecular simulations. J Phys Chem B. 2001; 105: 777-788.
    • (2001) J Phys Chem B , vol.105 , pp. 777-788
    • Makrodimitris, K.1    Papadopoulos, G.K.2    Theodorou, D.N.3
  • 26
    • 77949862484 scopus 로고    scopus 로고
    • A general approach for estimating framework charges in metal-organic frameworks
    • Xu Q, Zhong C. A general approach for estimating framework charges in metal-organic frameworks. J Phys Chem C. 2010; 114: 5035-5042.
    • (2010) J Phys Chem C , vol.114 , pp. 5035-5042
    • Xu, Q.1    Zhong, C.2
  • 27
    • 79952847464 scopus 로고    scopus 로고
    • Accurate treatment of electrostatics during molecular adsorption in nanoporous crystals without assigning point charges to framework atoms
    • Watanabe T, Manz TA, Sholl DS. Accurate treatment of electrostatics during molecular adsorption in nanoporous crystals without assigning point charges to framework atoms. J Phys Chem C. 2011; 115: 4824-4836.
    • (2011) J Phys Chem C , vol.115 , pp. 4824-4836
    • Watanabe, T.1    Manz, T.A.2    Sholl, D.S.3
  • 30
    • 0034254916 scopus 로고    scopus 로고
    • Diffusion of binary mixtures of CF 4 and N-alkanes in faujasite
    • Sanborn MJ, Snurr RQ. Diffusion of binary mixtures of CF 4 and N-alkanes in faujasite. Sep Purif Technol. 2000; 20: 1-13.
    • (2000) Sep Purif Technol , vol.20 , pp. 1-13
    • Sanborn, M.J.1    Snurr, R.Q.2
  • 31
    • 24944463854 scopus 로고    scopus 로고
    • Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations
    • Skoulidas AI, Sholl DS. Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations. J Phys Chem B. 2005; 109: 15760-15768.
    • (2005) J Phys Chem B , vol.109 , pp. 15760-15768
    • Skoulidas, A.I.1    Sholl, D.S.2
  • 32
    • 70349925710 scopus 로고    scopus 로고
    • Efficient methods for screening of metal organic framework membranes for gas separations using atomically detailed models
    • Keskin S, Sholl DS. Efficient methods for screening of metal organic framework membranes for gas separations using atomically detailed models. Langmuir. 2009; 25: 11786-11795.
    • (2009) Langmuir , vol.25 , pp. 11786-11795
    • Keskin, S.1    Sholl, D.S.2
  • 33
    • 78650292562 scopus 로고    scopus 로고
    • A high-performance gas-separation membrane containing submicrometer-sized metal-organic framework crystals
    • Bae TH, Lee JS, Qiu WL, Koros WJ, Jones CW, Nair S. A high-performance gas-separation membrane containing submicrometer-sized metal-organic framework crystals. Angew Chem Int Ed. 2010; 49: 9863-9866.
    • (2010) Angew Chem Int Ed , vol.49 , pp. 9863-9866
    • Bae, T.H.1    Lee, J.S.2    Qiu, W.L.3    Koros, W.J.4    Jones, C.W.5    Nair, S.6
  • 34
    • 79955890018 scopus 로고    scopus 로고
    • Zeolitic imidazolate frameworks for separation of binary mixtures of CO 2, CH 4 N 2 and H 2: A computer simulation investigation
    • Battisti A, Taioli S, Garberoglio G. Zeolitic imidazolate frameworks for separation of binary mixtures of CO 2, CH 4, N 2 and H 2: a computer simulation investigation. Microporous Mesoporous Mater. 2011; 143: 46-53.
    • (2011) Microporous Mesoporous Mater , vol.143 , pp. 46-53
    • Battisti, A.1    Taioli, S.2    Garberoglio, G.3
  • 35
    • 82455219362 scopus 로고    scopus 로고
    • Development and evaluation of porous materials for carbon dioxide separation and capture
    • Bae YS, Snurr RQ. Development and evaluation of porous materials for carbon dioxide separation and capture. Angew Chem Int Ed. 2011; 50: 11586-11596.
    • (2011) Angew Chem Int Ed , vol.50 , pp. 11586-11596
    • Bae, Y.S.1    Snurr, R.Q.2
  • 36
    • 79958032450 scopus 로고    scopus 로고
    • In silico screening of metal-organic frameworks in separation applications
    • Krishna R, van Baten JM. In silico screening of metal-organic frameworks in separation applications. Phys Chem Chem Phys. 2011; 13: 10593-10616.
    • (2011) Phys Chem Chem Phys , vol.13 , pp. 10593-10616
    • Krishna, R.1    Van Baten, J.M.2
  • 37
    • 33746558049 scopus 로고    scopus 로고
    • Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations
    • Sholl DS. Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations. Acc Chem Res. 2006; 39: 403-411.
    • (2006) Acc Chem Res , vol.39 , pp. 403-411
    • Sholl, D.S.1
  • 38
    • 79960647266 scopus 로고    scopus 로고
    • Synthesis of highly c-oriented ZIF-69 membranes by secondary growth and their gas permeation properties
    • Liu YY, Zeng GF, Pan YC, Lai ZP. Synthesis of highly c-oriented ZIF-69 membranes by secondary growth and their gas permeation properties. J Membr Sci. 2011; 379: 46-51.
    • (2011) J Membr Sci , vol.379 , pp. 46-51
    • Liu, Y.Y.1    Zeng, G.F.2    Pan, Y.C.3    Lai, Z.P.4
  • 39
    • 78149270288 scopus 로고    scopus 로고
    • Steam-stable zeolitic imidazolate framework ZIF-90 membrane with hydrogen selectivity through covalent functionalization
    • Huang AS, Dou W, Caro J. Steam-stable zeolitic imidazolate framework ZIF-90 membrane with hydrogen selectivity through covalent functionalization. J Am Chem Soc. 2010; 132: 15562-15564.
    • (2010) J Am Chem Soc , vol.132 , pp. 15562-15564
    • Huang, A.S.1    Dou, W.2    Caro, J.3
  • 40
    • 79955429074 scopus 로고    scopus 로고
    • Effect of pore topology and accessibility on gas adsorption capacity in zeolitic-imidazolate frameworks: Bringing molecular simulation close to experiment
    • Babarao R, Dai S, Jiang DE. 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.
    • (2011) J Phys Chem C , vol.115 , pp. 8126-8135
    • Babarao, R.1    Dai, S.2    Jiang, D.E.3
  • 41
    • 80051926440 scopus 로고    scopus 로고
    • Experimental and computational study of functionality impact on sodalite-zeolitic imidazolate frameworks for CO 2 separation
    • Amrouche H, Aguado S, Pérez-Pellitero J, Chizallet Cl, Siperstein F, Farrusseng D, Bats N, Nieto-Draghi C. Experimental and computational study of functionality impact on sodalite-zeolitic imidazolate frameworks for CO 2 separation. J Phys Chem C. 2011; 115: 16425-16432.
    • (2011) J Phys Chem C , vol.115 , pp. 16425-16432
    • Amrouche, H.1    Aguado, S.2    Pérez-Pellitero, J.3    Cl, C.4    Siperstein, F.5    Farrusseng, D.6    Bats, N.7    Nieto-Draghi, C.8
  • 43
    • 70349923047 scopus 로고    scopus 로고
    • The effect of pressure on ZIF-8: Increasing pore size with pressure and the formation of a high-pressure phase at 1.47 GPa
    • Moggach SA, Bennett TD, Cheetham AK. The effect of pressure on ZIF-8: increasing pore size with pressure and the formation of a high-pressure phase at 1.47 GPa. Angew Chem Int Ed. 2009; 48: 7087-7089.
    • (2009) Angew Chem Int Ed , vol.48 , pp. 7087-7089
    • Moggach, S.A.1    Bennett, T.D.2    Cheetham, A.K.3
  • 46
    • 84867500137 scopus 로고    scopus 로고
    • Quantifying large effects of framework flexibility on diffusion in MOFs: CH 4 and CO 2 in ZIF-8
    • Haldoupis E, Watanabe T, Nair S, Sholl DS. Quantifying large effects of framework flexibility on diffusion in MOFs: CH 4 and CO 2 in ZIF-8. Chem Phys Chem. 2012; 13: 3449-3452.
    • (2012) Chem Phys Chem , vol.13 , pp. 3449-3452
    • Haldoupis, E.1    Watanabe, T.2    Nair, S.3    Sholl, D.S.4
  • 47
    • 71749084630 scopus 로고    scopus 로고
    • Computational identification of a metal organic framework for high selectivity membrane-based CO 2/CH 4 separations: Cu(Hfipbb)( H 2hfipbb) 0.5
    • Watanabe T, Keskin S, Nair S, Sholl DS. Computational identification of a metal organic framework for high selectivity membrane-based CO 2/CH 4 separations: Cu(Hfipbb)(H 2hfipbb) 0.5. Phys Chem Chem Phys. 2009; 11: 11389-11394.
    • (2009) Phys Chem Chem Phys , vol.11 , pp. 11389-11394
    • Watanabe, T.1    Keskin, S.2    Nair, S.3    Sholl, D.S.4
  • 48
    • 84873090563 scopus 로고    scopus 로고
    • A comparative study of CO 2, CH 4 and N 2 adsorption in ZIF-8, zeolite-13X and BPL activated carbon
    • McEwen J, Hayman J-D, Ozgur Yazaydin A. A comparative study of CO 2, CH 4 and N 2 adsorption in ZIF-8, zeolite-13X and BPL activated carbon. Chem Phys. 2013; 412: 72-76.
    • (2013) Chem Phys , vol.412 , pp. 72-76
    • McEwen, J.1    Hayman, J.-D.2    Ozgur Yazaydin, A.3
  • 49
    • 84863104726 scopus 로고    scopus 로고
    • Hydrothermal synthesis of zeolitic imidazolate framework-67 (ZIF-67) nanocrystals
    • Qian J, Sun F, Qin L. Hydrothermal synthesis of zeolitic imidazolate framework-67 (ZIF-67) nanocrystals. Mater Lett. 2012; 82: 220-223.
    • (2012) Mater Lett , vol.82 , pp. 220-223
    • Qian, J.1    Sun, F.2    Qin, L.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.