Kinetics and Catalysis

, Volume 48, Issue 4, pp 589–598 | Cite as

Characterization of the porous structure of carbon materials by means of density functional theory

  • E. A. Ustinov
  • V. B. Fenelonov
  • V. A. Yakovlev
  • P. I. Eletskii
Carbon in Catalysis


Nitrogen adsorption isotherms were analyzed using density functional theory (DFT) to characterize active carbons. It is shown how the effect of technological parameters on the structure of active carbons can be revealed with the help of DFT. DFT is used to analyze the pore-size distribution and to determine the pore surface area for active carbons of different types.


Helmholtz Free Energy Carbon Black Particle Nitrogen Adsorption Isotherm Graphitized Carbon Black Excess Adsorption 
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  1. 1.
    Barrett, E.P., Joyner, E.G., and Hallenda, P.P., J. Am. Chem. Soc., 1951, vol. 73, p. 373.CrossRefGoogle Scholar
  2. 2.
    Broekhoff, J.C.P. and de Boer, J.H., J. Catal., 1967, vol. 9, pp. 8, 13.CrossRefGoogle Scholar
  3. 3.
    Ustinov, E.A., Do, D.D., and Jaroniec, M., J. Phys. Chem. B, 2005, vol. 109, p. 1947.CrossRefGoogle Scholar
  4. 4.
    Ustinov, E.A. and Do, D.D., Colloids Surf., A, 2006, vol. 272, p. 68.CrossRefGoogle Scholar
  5. 5.
    Cole, M.W. and Saam, W.F., Phys. Rev. Lett., 1974, vol. 32, p. 985.CrossRefGoogle Scholar
  6. 6.
    Horvath, G. and Kawazoe, K., J. Chem. Eng. Jpn., 1983, vol. 16, p. 470.Google Scholar
  7. 7.
    Lastoskie, C., Gubbins, K.E., and Quirke, N., J. Phys. Chem., 1992, vol. 97, p. 4786.CrossRefGoogle Scholar
  8. 8.
    Maddox, M.W., Olivier, J.P., and Gubbins, K.E., Langmuir, 1997, vol. 13, p. 1737.CrossRefGoogle Scholar
  9. 9.
    Gelb, L.D., Mol. Phys., 2002, vol. 100, p. 2049.CrossRefGoogle Scholar
  10. 10.
    Vishnyakov, A. and Neimark, A.V., J. Chem. Phys., 2003, vol. 119, p. 9755.CrossRefGoogle Scholar
  11. 11.
    Coasne, B. and Pellenq, R.J., M, J. Chem. Phys., 2004, vol. 120, p. 2913.CrossRefGoogle Scholar
  12. 12.
    Nicholson, D. and Parsonage, N.G., Computer Simulation and the Statistical Mechanics of Adsorption, London: Academic, 1982.Google Scholar
  13. 13.
    Heffelfinger, G.S., van Swall, F., and Gubbins, K.E., J. Chem. Phys., 1988, vol. 89, p. 5202.CrossRefGoogle Scholar
  14. 14.
    Maddox, M.W., Quirke, N., and Gubbins, K.E., Mol. Simul., 1997, vol. 19, p. 267.CrossRefGoogle Scholar
  15. 15.
    Tarazona, P., Phys. Rev. A: At., Mol., Opt. Phys., 1985, vol. 31, p. 2672.Google Scholar
  16. 16.
    Tarazona, P., Marconi, U.M.B., and Evans, R., Mol. Phys., 1987, vol. 60, p. 573.CrossRefGoogle Scholar
  17. 17.
    Ravikovitch, P.I., Wei, D., Chueh, W.T., Haller, G.L., and Neimark, A.V., J. Phys. Chem. B, 1997, vol. 101, p. 3671.CrossRefGoogle Scholar
  18. 18.
    Ravikovitch, P.I. and Neimark, A.V., Stud. Surf. Sci. Catal., 2000, vol. 129, p. 597.CrossRefGoogle Scholar
  19. 19.
    Ravikovitch, P.I. and Neimark, A.V., Colloids Surf., A, 2001, vols. 187–188, p. 11.CrossRefGoogle Scholar
  20. 20.
    Carnahan, N.F. and Starling, K.E., J. Chem. Phys., 1969, vol. 51, p. 635.CrossRefGoogle Scholar
  21. 21.
    Weeks, J.D., Chandler, D., and Andersen, H.C., J. Chem. Phys., 1971, vol. 54, p. 5237.CrossRefGoogle Scholar
  22. 22.
    Steele, W.A., Surf. Sci., 1973, vol. 36, p. 317.CrossRefGoogle Scholar
  23. 23.
    Ustinov, E.A., Do, D.D., and Jaroniec, M., Appl. Surf. Sci., 2005, vol. 252, p. 548.CrossRefGoogle Scholar
  24. 24.
    Ustinov, E.A., Do, D.D., and Fenelonov, V.B., Carbon, 2006, vol. 44, p. 653.CrossRefGoogle Scholar
  25. 25.
    Ustinov, E.A., Do, D.D., and Jaroniec, M., Langmuir, 2006, vol. 22, p. 6232.CrossRefGoogle Scholar
  26. 26.
    Isirikyan, A.A. and Kiselev, A.V., J. Phys. Chem., 1961, vol. 65, p. 601.CrossRefGoogle Scholar
  27. 27.
    Kruk, M., Li, Z., and Jaroniec, M., Langmuir, 1999, vol. 15, p. 1435.CrossRefGoogle Scholar
  28. 28.
    Kaganer, G.M., Dokl. Akad. Nauk SSSR, 1952, vol. 116, p. 603.Google Scholar
  29. 29.
    Kruk, M., Jaroniec, M., and Bereznitski, Yu., J. Colloid Interface Sci., 1996, vol. 182, p. 282.CrossRefGoogle Scholar
  30. 30.
    Tikhonov, A.N., Dokl. Akad. Nauk SSSR, 1943, vol. 39, p. 195.Google Scholar
  31. 31.
    Fenelonov, V.B., Vvedenie v fizicheskuyu khimiyu formirovaniya supramolekulyarnoi struktury adsorbentov i katalizatorov (Introduction to the Physical Chemistry of the Formation of Supramolecular Structures of Adsorbents and Catalysts), Novosibirsk: Sib. Otd. Ross. Akad. Nauk, 2002, p. 310.Google Scholar

Copyright information

© MAIK “Nauka/Interperiodica” 2007

Authors and Affiliations

  • E. A. Ustinov
    • 1
  • V. B. Fenelonov
    • 2
  • V. A. Yakovlev
    • 2
  • P. I. Eletskii
    • 2
  1. 1.NPO ProvitaSt. PetersburgRussia
  2. 2.Boreskov Institute of Catalysis, Siberian BranchRussian Academy of SciencesNovosibirskRussia

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