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Volumn 46, Issue 3, 2012, Pages 1940-1947

Effects of surface heterogeneity on the adsorption of CO 2 in microporous carbons

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION PROPERTIES; CARBON BASED MATERIALS; CARBON-BASED; CARBON-BASED SORBENTS; CHARGE ANALYSIS; ELECTRONIC STRUCTURE CALCULATIONS; EMISSIONS REDUCTION; FUNCTIONALIZED; GAS SHALES; GEOLOGIC FORMATIONS; GRAND CANONICAL MONTE CARLO SIMULATION; GRAPHITIC SLIT PORES; MICROPOROUS; MICROPOROUS CARBONS; NATURAL ORGANIC MATERIALS; STATISTICAL MODELING; SURFACE FUNCTIONALITIES; SURFACE HETEROGENEITIES;

EID: 84863039298     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es204071g     Document Type: Article
Times cited : (267)

References (48)
  • 1
    • 84863065475 scopus 로고    scopus 로고
    • U.S. Department of Energy. DOE: Washington, DC, Available at
    • U.S. Department of Energy. Basic Reseach Needs for Carbon Capture: Beyond 2020; DOE: Washington, DC, 2010. Available at http://www.sc.doe.gov/bes/ reports/files/CCB2020-rpt.pdf
    • (2010) Basic Reseach Needs for Carbon Capture: Beyond 2020
  • 5
    • 33845537970 scopus 로고    scopus 로고
    • Molecular simulation of carbon dioxide adsorption in chemically and structurally heterogeneous porous carbons
    • DOI 10.1002/ep.10168
    • Tenney, C. M.; Lastoskie, C. M. Molecular simulation of carbon dioxide adsorption in chemically and structurally heterogeneous porous carbons Environ. Prog. 2006, 25 (4) 343-354 (Pubitemid 44925422)
    • (2006) Environmental Progress , vol.25 , Issue.4 , pp. 343-354
    • Tenney, C.M.1    Lastoskie, C.M.2
  • 6
    • 77949821032 scopus 로고    scopus 로고
    • Carbon dioxide adsorption-induced deformation of microporous carbons
    • Kowalczyk, P.; Furmaniak, S.; Gauden, P. A.; Terzyk, A. P. Carbon dioxide adsorption-induced deformation of microporous carbons J. Phys. Chem. C 2010, 114, 5126-5133
    • (2010) J. Phys. Chem. C , vol.114 , pp. 5126-5133
    • Kowalczyk, P.1    Furmaniak, S.2    Gauden, P.A.3    Terzyk, A.P.4
  • 7
    • 4243591228 scopus 로고
    • Pore size heterogeneity and the carbon slit pore: A density functional theory model
    • Lastoskie, C.; Gubbins, K. E.; Quirket, N. Pore size heterogeneity and the carbon slit pore: A density functional theory model Langmuir 1993, 9, 2693-2702
    • (1993) Langmuir , vol.9 , pp. 2693-2702
    • Lastoskie, C.1    Gubbins, K.E.2    Quirket, N.3
  • 8
    • 80051778508 scopus 로고    scopus 로고
    • 2-filling capacity and selectivity of carbon nanopores: Synthesis, texture, and pore-size distribution from quenched-solid density functional theory (QSDFT)
    • 2-filling capacity and selectivity of carbon nanopores: Synthesis, texture, and pore-size distribution from quenched-solid density functional theory (QSDFT) Environ. Sci. Technol. 2011, 45 (16) 7068-7074
    • (2011) Environ. Sci. Technol. , vol.45 , Issue.16 , pp. 7068-7074
    • Hu, X.1    Radosz, M.2
  • 9
    • 27744595501 scopus 로고    scopus 로고
    • Adsorption of super greenhouse gases on microporous carbons
    • DOI 10.1021/es050587n
    • Müller, E. A. Adsorption of super greenhouse gases on microporous carbons Environ. Sci. Technol. 2005, 39 (22) 8736-8741 (Pubitemid 41636141)
    • (2005) Environmental Science and Technology , vol.39 , Issue.22 , pp. 8736-8741
    • Muller, E.A.1
  • 10
    • 20144384098 scopus 로고    scopus 로고
    • Adsorption of single-ring organic compounds to wood charcoals prepared under different thermochemical conditions
    • Zhu, D.; Kwon, S.; Pignatello, J. J. Adsorption of single-ring organic compounds to wood charcoals prepared under different thermochemical conditions Environ. Sci. Technol. 2005, 39 (11) 3990-3998
    • (2005) Environ. Sci. Technol. , vol.39 , Issue.11 , pp. 3990-3998
    • Zhu, D.1    Kwon, S.2    Pignatello, J.J.3
  • 11
    • 0037180678 scopus 로고    scopus 로고
    • Simulation study of the effect of the chemical heterogeneity of activated carbon on water adsorption
    • DOI 10.1021/la025846q
    • Jorge, M.; Schumacher, C.; Seaton, N. A. Simulation study of the effect of the chemical heterogeneity of activated carbon on water adsorption Langmuir 2002, 18 (24) 9296-9306 (Pubitemid 35458189)
    • (2002) Langmuir , vol.18 , Issue.24 , pp. 9296-9306
    • Jorge, M.1    Schumacher, C.2    Seaton, N.A.3
  • 12
    • 20544441990 scopus 로고    scopus 로고
    • Sequestration of carbon dioxide in coal with enhanced coalbed methane recovery - A review
    • White, C. M.; Smith, D. H.; Jones, K. L.; Goodman, A. L.; Jikich, S. A.; LaCount, R. B. Sequestration of carbon dioxide in coal with enhanced coalbed methane recovery - A review Energy Fuels 2005, 19, 659-724
    • (2005) Energy Fuels , vol.19 , pp. 659-724
    • White, C.M.1    Smith, D.H.2    Jones, K.L.3    Goodman, A.L.4    Jikich, S.A.5    Lacount, R.B.6
  • 13
    • 0000789070 scopus 로고
    • Recent progress in coal structure research
    • Haenel, M. W. Recent progress in coal structure research FUEL 1992, 71, 1211-1223
    • (1992) FUEL , vol.71 , pp. 1211-1223
    • Haenel, M.W.1
  • 14
    • 0004239060 scopus 로고
    • 3 rd ed. Elsevier: Amsterdam, The Netherland.
    • Van Krevelen, D. W. Coal, 3 rd ed.; Elsevier: Amsterdam, The Netherland, 1991.
    • (1991) Coal
    • Van Krevelen, D.W.1
  • 15
    • 0036540952 scopus 로고    scopus 로고
    • Gas molecule adsorption in carbon nanotubes and nanotube bundles
    • DOI 10.1088/0957-4484/13/2/312, PII S095744840230254X
    • Zhao, J. J.; Buldum, A.; Han, J.; Lu, J. P. Gas molecule adsorption in carbon nanotubes and nanotube bundles Nanotechnology 2002, 13 (2) 195-200 (Pubitemid 34504869)
    • (2002) Nanotechnology , vol.13 , Issue.2 , pp. 195-200
    • Zhao, J.1    Buldum, A.2    Han, J.3    Lu, J.P.4
  • 20
    • 24144499977 scopus 로고    scopus 로고
    • 168 schwarzite: A combination of quantum mechanics and molecular simulation study
    • DOI 10.1021/ja0424575
    • 2 by adsorption in C168 Schwarzite: A combination of quantum mechanics and molecular simulation study J. Am. Chem. Soc. 2005, 127, 11989-11997 (Pubitemid 41233724)
    • (2005) Journal of the American Chemical Society , vol.127 , Issue.34 , pp. 11989-11997
    • Jiang, J.1    Sandler, S.I.2
  • 21
    • 18144379895 scopus 로고    scopus 로고
    • 2 adsorbed on nanotube bundles
    • 2 adsorbed on nanotube bundles Phys. Rev. Lett. 2005, 94 (12) 125701
    • (2005) Phys. Rev. Lett. , vol.94 , Issue.12 , pp. 125701
    • Chen, L.1    Johnson, J.K.2
  • 23
    • 0346742485 scopus 로고    scopus 로고
    • Layering Behavior and Axial Phase Equilibria of Pure Water and Water + Carbon Dioxide Inside Single Wall Carbon Nanotubes
    • DOI 10.1021/nl0257566
    • Rivera, J. L.; McCabe, C.; Cummings, P. T. Layering behavior and axial phase equilibria of pure water and water + carbon dioxide inside single carbon nanotubes Nano Lett. 2002, 2, 1427-1431 (Pubitemid 135706540)
    • (2002) Nano Letters , vol.2 , Issue.12 , pp. 1427-1431
    • Rivera, J.L.1    McCabe, C.2    Cummings, P.T.3
  • 24
    • 33751019427 scopus 로고    scopus 로고
    • Dissociative adsorption of small molecules at vacancies on the graphite (0 0 0 1) surface
    • DOI 10.1016/j.carbon.2006.06.014, PII S000862230600340X
    • Allouche, A.; Ferro, Y. Dissociative adsorption of small molecules at vacancies on the graphite (0001) surface Carbon 2006, 44, 3320-3327 (Pubitemid 44740284)
    • (2006) Carbon , vol.44 , Issue.15 , pp. 3320-3327
    • Allouche, A.1    Ferro, Y.2
  • 25
    • 0037214238 scopus 로고    scopus 로고
    • 2 adsorption on carbonaceous surface: A combined experimental and theoretical study
    • 2 adsorption on carbonaceous surface: A combined experimental and theoretical study Carbon 2003, 41, 29-39
    • (2003) Carbon , vol.41 , pp. 29-39
    • Montoya, A.1    Mondragon, F.2    Truong, T.N.3
  • 26
    • 62149094348 scopus 로고    scopus 로고
    • 2 on defective graphene sheets
    • 2 on defective graphene sheets J. Phys. Chem. A 2009, 113 (2) 493-498
    • (2009) J. Phys. Chem. A , vol.113 , Issue.2 , pp. 493-498
    • Cabrera-Sanfelix, P.1
  • 27
    • 4344607594 scopus 로고    scopus 로고
    • Direct evidence for atomic defects in graphene layers
    • DOI 10.1038/nature02817
    • Hashimoto, A.; Suenaga, K.; Gloter, A.; Urita, K. Direct evidence for atomic defects in graphene layers Nature 2004, 430 (19) 870-873 (Pubitemid 39119210)
    • (2004) Nature , vol.430 , Issue.7002 , pp. 870-873
    • Hashimoto, A.1    Suenaga, K.2    Gloter, A.3    Urita, K.4    Iijima, S.5
  • 28
    • 38749134828 scopus 로고    scopus 로고
    • Raman spectra of graphite oxide and functionalized graphene sheets
    • DOI 10.1021/nl071822y
    • Kudin, K. N.; Ozbas, B.; Schniepp, H. C.; Prud'homme, R. K.; Aksay, I. A.; Car, R. Raman spectra of graphite oxide and functionalized graphene sheets Nano Lett. 2008, 8 (1) 36-41 (Pubitemid 351177772)
    • (2008) Nano Letters , vol.8 , Issue.1 , pp. 36-41
    • Kudin, K.N.1    Ozbas, B.2    Schniepp, H.C.3    Prud'homme, R.K.4    Aksay, I.A.5    Car, R.6
  • 30
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • DOI 10.1016/0927-0256(96)00008-0, PII S0927025696000080
    • Kresse, G.; Furthmüller, J. Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 1996, 6, 15-50 (Pubitemid 126412269)
    • (1996) Computational Materials Science , vol.6 , Issue.1 , pp. 15-50
    • Kresse, G.1    Furthmuller, J.2
  • 31
    • 35949007146 scopus 로고
    • Ab initio molecular dynamics for open-shell transition metals
    • Kresse, G.; Hafner, J. Ab initio molecular dynamics for open-shell transition metals Phys. Rev. B 1993, 48, 13115-13118
    • (1993) Phys. Rev. B , vol.48 , pp. 13115-13118
    • Kresse, G.1    Hafner, J.2
  • 32
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • DOI 10.1002/jcc.20495
    • Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27, 1787-1799 (Pubitemid 44672561)
    • (2006) Journal of Computational Chemistry , vol.27 , Issue.15 , pp. 1787-1799
    • Grimme, S.1
  • 34
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 1999, 59, 1758-1775
    • (1999) Phys. Rev. B , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 35
    • 1842816907 scopus 로고
    • Special points for Brillouin-zone integrations
    • Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations Phys. Rev. B 1976, 13, 5188-5192
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 36
    • 5744231221 scopus 로고    scopus 로고
    • The structure of water on the (0001) surface of graphite
    • Sanfelix, P. C.; Holloway, S.; Kolasinski, K. W.; Darling, G. R. The structure of water on the (0001) surface of graphite Surf. Sci. 2003, 532-535, 166-172
    • (2003) Surf. Sci. , vol.532-535 , pp. 166-172
    • Sanfelix, P.C.1    Holloway, S.2    Kolasinski, K.W.3    Darling, G.R.4
  • 38
    • 77954751031 scopus 로고    scopus 로고
    • Stability and formation mechanisms of carbonyl- and hydroxyl-decorated holes in graphene oxide
    • Bagri, A.; Grantab, R.; Medhekar, N. V.; Shenoy, V. B. Stability and formation mechanisms of carbonyl- and hydroxyl-decorated holes in graphene oxide J. Phys. Chem. C 2010, 114, 12053-12061
    • (2010) J. Phys. Chem. C , vol.114 , pp. 12053-12061
    • Bagri, A.1    Grantab, R.2    Medhekar, N.V.3    Shenoy, V.B.4
  • 40
    • 0037895903 scopus 로고    scopus 로고
    • Object-oriented programming paradigms for molecular modeling
    • DOI 10.1080/0892702031000065719, PII U4CVNW4PBNUT1QHN
    • Gupta, A.; Chempath, S.; Sanborn, M. J.; Clark, L. A.; Snurr, R. Q. Object-oriented programming paradigms for molecular modeling Mol. Simul. 2003, 1 (29) 29-46 (Pubitemid 44121109)
    • (2003) Molecular Simulation , vol.29 , Issue.1 , pp. 29-46
    • Gupta, A.1    Chempath, S.2    Sanborn, M.J.3    Clark, L.A.4    Snurr, R.Q.5
  • 41
    • 84863079913 scopus 로고    scopus 로고
    • Springer Publishing: New York.
    • Wilcox, J. Carbon Capture; Springer Publishing: New York, 2012.
    • (2012) Carbon Capture
    • Wilcox, J.1
  • 42
    • 0035389955 scopus 로고    scopus 로고
    • Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide and nitrogen
    • Potoff, J.; Siepmann, J. 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.1    Siepmann, J.2
  • 44
    • 78651404847 scopus 로고    scopus 로고
    • 2 adsorption on carbon models of organic constituents of gas shale and coal
    • 2 adsorption on carbon models of organic constituents of gas shale and coal Environ. Sci. Technol. 2011, 45 (2) 809-814
    • (2011) Environ. Sci. Technol. , vol.45 , Issue.2 , pp. 809-814
    • Liu, Y.1    Wilcox, J.2
  • 45
    • 0001642317 scopus 로고
    • X-ray diffraction data for graphite to 20 GPa
    • Zhao, Y. X.; Spain, I. L. X-ray diffraction data for graphite to 20 GPa Phys. Rev. B: Condens. Matter 1989, 40, 993-997
    • (1989) Phys. Rev. B: Condens. Matter , vol.40 , pp. 993-997
    • Zhao, Y.X.1    Spain, I.L.2
  • 48


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