Advertisement

Kinetics and Catalysis

, Volume 46, Issue 3, pp 407–413 | Cite as

IR Spectra of Ethane Adsorbed on the Hydrogen, Sodium, and Zinc Forms of a Y-Type Zeolite: Interpretation Using ab initio Quantum Chemical Calculations

  • E. A. Pidko
  • V. B. Kazanskii
Article

Abstract

Ethane adsorption on the hydrogen, sodium, and zinc forms of faujasite brings about polarization anisotropy of the C-H stretching vibrations. This anisotropy shows itself most clearly as perturbation of the vibrational mode analogous to the breathing C-H mode ν1 of free ethane. The relative intensity and the low-frequency shift of the absorption band due to the distorted ν1 mode increase with increasing perturbation caused by the C2H6-adsorption site interaction. The polarizing power of adsorption sites increases in the order H+ < Na+ < Zn2+. The C-H stretching vibrations in ethane adsorbed on the cationic forms of the Y zeolite are not symmetry-forbidden; accordingly, adsorbed ethane gives more absorption bands than gaseous ethane. The interaction between ethane and zinc cations in the Y zeolite structure eliminates not only the symmetry forbiddenness but also the twofold degeneracy of the C-H stretches.

Keywords

Anisotropy Zeolite Ethane Quantum Chemical Calculation Cationic Form 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

REFERENCES

  1. 1.
    Cohen de Lara, E. and Delaval, Y., J. Chem. Phys., 1974, vol. 78, p. 2180.Google Scholar
  2. 2.
    Cohen de Lara, E., Khan, R., and Seloudoux, R., J. Chem. Phys., 1985, vol. 83, p. 2646.Google Scholar
  3. 3.
    Huber, S. and Knoezinger, K., Chem. Phys. Lett., 1995, vol. 244, p. 111.Google Scholar
  4. 4.
    Li, C. and Xin, Q., J. Chem. Phys., 1992, vol. 96, p. 7714.Google Scholar
  5. 5.
    Kazansky, V.B., Serykh, A.I., and Bell, A.T., Catal. Lett., 2001, vol. 77, p. 215.Google Scholar
  6. 6.
    Khodakov, A.Yu., Kustov, L.M., Kazansky, V.B., and Williams, C., J. Chem. Soc., Faraday Trans., 1993, vol. 89, p. 1393.Google Scholar
  7. 7.
    Little, L.H., Infrared Spectra of Adsorbed Species, London: Academic, 1966.Google Scholar
  8. 8.
    De La Cruz, C. and Sheppard, N., PCCP, 1999, vol. 1, p. 329.Google Scholar
  9. 9.
    Kazansky, V.B. and Pidko, E.A., J. Phys. Chem. B. (in press).Google Scholar
  10. 10.
    Seidel, A. and Boddenberg, B., Chem. Phys. Lett., 1996, vol. 249, p. 117.Google Scholar
  11. 11.
    Becke, A.D., Phys. Rev. A, 1988, vol. 38, p. 3098; Becke, A.D., J. Chem. Phys., 1993, vol. 98, p. 1372; Becke, A.D., J. Chem. Phys., 1993, vol. 98, p. 5648.PubMedGoogle Scholar
  12. 12.
    Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A., Jr., 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., Baboul, A.G., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Gonzalez, C., Head-Gordon, M., Replogle, E.S., and Pople, J.A., Gaussian 98: Revision A.9, Pittsburgh: Gaussian Inc., 1998.Google Scholar
  13. 13.
    Olson, D.H., J. Phys. Chem., 1970, vol. 74, p. 2758.CrossRefGoogle Scholar
  14. 14.
    Sauer, J., Ugliengo, P., Garrone, E., and Saunders, V.R., Chem. Rev., 1994, vol. 94, p. 2095.Google Scholar
  15. 15.
    Herzberg, G., Molecular Spectra and Molecular Structure, vol. 2: Infrared and Raman Spectra of Polyatomic Molecules, New York: Van Nostrand, 1947.Google Scholar

Copyright information

© MAIK “Nauka/Interperiodica” 2005

Authors and Affiliations

  • E. A. Pidko
    • 1
  • V. B. Kazanskii
    • 1
  1. 1.Zelinskii Institute of Organic ChemistryRussian Academy of SciencesMoscowRussia

Personalised recommendations