524
Views
37
CrossRef citations to date
0
Altmetric
Original Articles

The importance of charge–quadrupole interactions for H2 adsorption and diffusion in CuBTC

, &
Pages 60-69 | Received 13 May 2008, Accepted 09 Aug 2008, Published online: 21 Sep 2010

References

  • Eddaoudi , M. , Li , H. and Yaghi , O.M. 2000 . Highly porous and stable metal–organic frameworks: structure design and sorption properties . J. Amer. Chem. Soc. , 122 : 1391 – 1397 .
  • Wang , Q.M. , Shen , D.M. , Bulow , M. , Lau , M.L. , Deng , S. , Fitch , F.R. , Lemcoff , N. and Semanscin , O.J. 2002 . Metallo-organic molecular sieve for gas separation and purification . Microporous Mesoporous Mater. , 55 : 217
  • Snurr , R.Q. , Hupp , J.T. and Nguyen , S.T. 2004 . Prospects for nanoporous metal–organic materials in advanced separations processes . AIChE J. , 50 : 1090 – 1095 .
  • Düren , T. and Snurr , R.Q. 2004 . Assessment of isoreticular metal–organic frameworks for adsorption separations: a molecular simulation study of methane/n-butane mixtures . J. Phys. Chem. B , 108 : 15703 – 15708 .
  • Düren , T. , Sarkisov , L. Yaghi , O.M. 2004 . Design of new materials for methane storage . Langmuir , 20 : 2683 – 2689 .
  • Rowsell , J.L.C. and Yaghi , O.M. 2005 . Strategies for hydrogen storage in metal–organic frameworks . Angew. Chem. Int. Ed. , 44 : 4670 – 4679 .
  • Millward , A.R. and Yaghi , O.M. 2005 . Metal–organic frameworks with exceptionally high capacity for storage of carbon dioxide at room temperature . J. Amer. Chem. Soc. , 127 : 17998 – 17999 .
  • Rowsell , J.L.C. , Spencer , E.C. Eckert , J. 2005 . Gas adsorption sites in a large-pore metal organic framework . Science , 309 : 1350 – 1354 .
  • Wong-Foy , A.G. , Matzger , A.J. and Yaghi , O.M. 2006 . Exceptional H2 saturation uptake in microporous metal–organic frameworks . J. Amer. Chem. Soc. , 128 : 3494 – 3495 .
  • Pan , L. , Olson , D.H. Ciemnolonski , L.R. 2006 . Separation of hydrocarbons with a microporous metal–organic framework . Angew. Chem. Int. Ed. , 45 : 616 – 619 .
  • Yang , Q. and Zhong , C. 2006 . Electrostatic-field-induced enhancement of gas mixture separation in metal–organic frameworks: a computational study . Chemphyschem. , 7 (7) : 1417 – 1421 .
  • Yang , Q. , Xue , C. Zhong , C. 2007 . Molecular simulation of separation of CO2 from flue gases in Cu-BTC metal–organic framework . AIChE J. , 53 (11) : 2832 – 2840 .
  • Babarao , R. , Hu , Z. Jiang , J. 2007 . Storage and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1: a comparative study from Monte Carlo simulations . Langmuir , 23 : 659 – 666 .
  • Keskin , S. and Sholl , D.S. 2007 . Screening metal–organic framework materials for membrane-based methane/carbon dioxide separations . J. Phys. Chem. C , 111 : 14055 – 14059 .
  • Wang , S. , Yang , Q. and Zhong , C. 2008 . Adsorption and separation of binary mixtures in a metal–organic framework Cu-BTC: a computational study . Sep. Purif. Technol. , 60 : 30 – 35 .
  • Keskin , S. , Liu , J. Rankin , R.B. 2008 . Progress, opportunities, and challenges for applying atomically-detailed modeling to molecular adsorption and transport in metal–organic framework materials . Ind. Eng. Chem. Res. , DOI 10.1021/ie800666s
  • Liu , J.-C. , Culp , J.T. , Natesakhawat , S. , Bockrath , B.C. , Zande , B. , Sankar , S.G. , Garberoglio , G. and Karl Johnson , J. 2007 . Experimental and theoretical studies of gas adsorption in Cu3(BTC)2: an effective activation procedure . J. Phys. Chem. C , 111 ( 26 ) : 9305 – 9313 .
  • Belof , J.L. , Stern , A.C. Eddaoudi , M. 2007 . On the mechanism of hydrogen storage in a metal–organic framework material . J. Amer. Chem. Soc. , 129 (49) : 15202 – 15210 .
  • Frost , H. , Duren , T. and Snurr , 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 .
  • Frost , H. and Snurr , R.Q. 2007 . Design requirements for metal–organic frameworks as hydrogen storage materials . J. Phys. Chem. C , 111 : 18794 – 18803 .
  • Garberoglio , G. , Skoulidas , A.I. and Johnson , J.K. 2005 . Adsorption of gases in metal organic materials: comparison of simulations and experiments . J. Phys. Chem. B , 109 : 13094 – 13103 .
  • Walton , K.S. , Millward , A.R. Dubbeldam , D. 2008 . Understanding inflections and steps in carbon dioxide adsorption isotherms in metal–organic frameworks . J. Amer. Chem. Soc. , 130 (2) : 406 – 407 .
  • 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 .
  • Chui , S.S.Y. , Lo , S.M.F. Charmant , J.P. 1999 . A Chemically functionalizable nanoporous material [Cu3(TMA)2(H2O)3]n . Science , 283 (5405) : 1148 – 1150 .
  • Peterson , V.K. , Liu , Y. , Brown , C.M. and Kepert , C.J. 2006 . Neutron powder diffraction study of D2 sorption in Cu3(1,3,5-benzenetricarboxylate)2 . J. Amer. Chem. Soc. , 128 ( 49 ) : 15578 – 15579 .
  • Yang , Q.-Y. and Zhong , C.-L. 2006 . Molecular simulation of carbon dioxide/methane/hydrogen mixture adsorption in metal–organic frameworks . J. Phys. Chem. B , 110 : 17776 – 17783 .
  • Henkelman , G. , Arnaldsson , A. and Jonsson , H. 2006 . A fast and robust algorithm for Bader decomposition of charge density . Comput. Mater. Sci. , 36 : 354 – 360 .
  • Rappe , A.K. , Casewit , C.J. , Colwell , K.S. , Goddard , W.A. and Skiff , W.M. 1992 . Uff, a full periodic-table force-field for molecular mechanics and molecular-dynamics simulations . J. Amer. Chem. Soc. , 25 : 10024 – 10035 .
  • Simonyan , V.V. , Diep , P. and Johnson , J.K. 1999 . Molecular simulation of hydrogen adsorption in charged single-walled carbon nanotubes . J. Chem. Phys. , 111 : 9778 – 9783 .
  • Darkrim , F. and Levesque , D. 1998 . Monte Carlo simulations of hydrogen adsorption in single-walled carbon nanotubes . J. Chem. Phys. , 109 : 4981 – 4984 .
  • Buch , V. 1994 . Path-integral simulations of mixed para-D-2 and ortho-D-2 clusters – the orientational effects . J. Chem. Phys. , 100 (10) : 7610 – 7629 .
  • Skoulidas , A.I. and Sholl , D.S. 2005 . Self-diffusion and transport diffusion of light gases in metal–organic framework materials assessed using molecular dynamics simulations . J. Phys. Chem. B , 109 : 15760 – 15768 .
  • Liu , J.-C. , Lee , J.Y. Pan , L. 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 .
  • Allen , M.P. and Tildesley , D.J. 1987 . Computer Simulation of Liquids , New York : Oxford University Press .
  • Frenkel , D. and Smit , B. 2002 . Understanding Molecular Simulation: From Algorithms to Applications , 2nd ed. , San Diego : Academic Press .
  • Younglove , B.A. 1982 . Thermophysical properties of fluids. I. Argon, ethylene, parahydrogen, nitrogen, nitrogen trifluoride, and oxygen . J. Phys. Chem. Ref. Data Suppl. , 11 ( 1 ) : 1 – 354 .
  • Czepirski , L. and Jagiello , J. 1989 . Virial-type thermal equation of gas–solid adsorption . Chem. Eng. Sci. , 44 : 797 – 801 .
  • Feynman , R.P. 1972 . Statistical Mechanics; A Set of Lectures , Reading, MA : W.A. Benjamin .
  • Feynman , R.P. and Hibbs , A.R. 1965 . Quantum Mechanics and Path Integrals , New York : McGraw-Hill .
  • Kresse , G. and Furthmuller , J. 1996 . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set . Phys. Rev. B , 54 (16) : 11169 – 11186 .
  • Kresse , G. and Hafner , J. 1993 . Ab initio molecular dynamics for liquids . Phys. Rev. B , 47 : 558 – 561 .
  • Kresse , G. and Hafner , J. 1994 . Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements . J. Phys. Cond. Mat. , 6 : 8245 – 8257 .
  • Vanderbilt , D. 1990 . Soft self-consistent pseudopotentials in a generalized eigenvalue formalism . Phys. Rev. B , 41 (11) : 7892 – 7895 .
  • Blöchl , P.E. 1994 . Projector augmented-wave method . Phys. Rev. B. , 50 ( 24 ) : 17953 – 17979 .
  • Kresse , G. and Joubert , D. 1999 . From ultrasoft pseudopotentials to the projector augmented-wave method . Phys. Rev. B, , 59 ( 3 ) : 1758 – 1775 .
  • Monkhorst , H.J. and Pack , J.D. 1976 . Special points for Brillouin-zone integrations . Phys. Rev. B , 13 ( 12 ) : 5188 – 5192 .
  • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheesman, J.A. Montgomery Jr, T. Vreven, K.N. Kudin, J.C. Burant, et al., Gaussian03, Gaussian, Inc., Pittsburgh, 2003.
  • Heinz , H. and Suter , U.W. 2004 . Atomic charges for classical simulations of polar systems . J. Phys. Chem. B , 108 (47) : 18341 – 18352 .
  • NIST. NIST Standand Reference Database 69 (2005), Available at http://webbook.nist.gov
  • Wang , Q. and Johnson , J.K. 1997 . Phase equilibrium of quantum fluids from simulation: hydrogen and neon . Fluid Phase Equilibria , 132 : 93 – 116 .
  • Wang , Q. , Johnson , J.K. and Broughton , J.Q. 1996 . Thermodynamic properties and phase equilibrium of fluid hydrogen from path integral simulations . Mol. Phys. , 89 : 1105 – 1119 .
  • Sese , L.M. 1994 . Study of the Feynman–Hibbs effective potential against the path-integral formalism for Monte-Carlo simulations of quantum many-body Lennard-Jones systems . Mol. Phys. , 81 (6) : 1297 – 1312 .
  • Sese , L.M. 1995 . Feynman–Hibbs potentials and path-integrals for quantum Lennard-Jones systems – theory and Monte-Carlo simulations . Mol. Phys. , 85 (5) : 931 – 947 .
  • Skoulidas , A.I. and Sholl , D.S. 2003 . Molecular dynamics simulations of self-diffusivities, corrected diffusivities, and transport diffusivities of light gases in four silica zeolites to assess influences of pore shape and connectivity . J. Phys. Chem. A , 107 : 10132 – 10141 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.