Skip to main content
SpringerLink
Log in

Cluster quantum chemical study of the interaction between a carbon monoxide molecule and a zinc oxide surface

  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

Abstract

This paper gives the results of quantum chemical MINDO/3 calculations of carbon monoxide adsorption on the ZnO polar (0001) surface. The energetically most favorable one-center adsorption of carbon monoxide on the ZnO (0001) surface occurs by the electron density transfer from the lone electron pair of CO carbon to the vacant orbital of the Zn 2+3C cation. The calculated heat of CO adsorption, dependent on the type of covering, and the stretching frequency υCO are in good agreement with the available experimental data.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. K. Klier,Adv. Catal.,31, 243–313 (1982).

    Article  CAS  Google Scholar 

  2. P. Courty, D. Durand, E. Freund, and A. Sugier,J. Mol. Catal.,17, 241–254 (1982).

    Article  CAS  Google Scholar 

  3. A. L. Dent and R. J. Kokes,J. Phys. Chem.,73, 3772–3780 (1969).

    Article  CAS  Google Scholar 

  4. R. J. Kokes,Acc. Chem. Res.,6, 226–233 (1973).

    Article  CAS  Google Scholar 

  5. C. C. Chang and R. J. Kokes,J. Catal.,28, 92–100 (1973).

    Article  CAS  Google Scholar 

  6. R. Sekine, H. Adachi, and T. Morimoto,Surf. Sci.,208, 177–188 (1989).

    Article  CAS  Google Scholar 

  7. R. Kuwabara, H. Adachi, and T. Morimoto, ibid.,193, 271–286 (1988).

    Article  CAS  Google Scholar 

  8. J. A. Tossel,Inorg. Chem.,16, 2944–2951 (1977).

    Article  Google Scholar 

  9. I. Gopel, J. Pollmann, I. Ivanov, and B. Riehl,Phys. Rev. B.,26, 3144–3157 (1982).

    Article  Google Scholar 

  10. A. B. Anderson and J. A. Nichols,J. Am. Chem. Soc.,108, 1385–1388 (1986).

    Article  CAS  Google Scholar 

  11. H. Nakatsuji and Y. Fukunishi,Intern. J. Quant. Chem.,42, 1101–1114 (1992).

    Article  CAS  Google Scholar 

  12. J. A. Rodriguez and Ch. T. Campbell,Surf. Sci.,194, 475–504 (1988).

    Article  CAS  Google Scholar 

  13. N. U. Zhanpeisov and G. M. Zhidomirov,Zh. Struk. Khim.,33, 151–153 (1992).

    CAS  Google Scholar 

  14. N. U. Zhanpeisov, A. G. Pelmenshchikov, and G. M. Zhidomirov,Kinet. Katal.,31, 563–569 (1990).

    CAS  Google Scholar 

  15. S. C. Abrahams and J. L. Bernstein,Acta Crystallogr. Sec. B.,125, 1233–1247 (1969).

    Article  Google Scholar 

  16. R. R. Gay, M. H. Nodine, V. E. Henrich, et al.,J. Am. Chem. Soc.,102, 6752–6761 (1980).

    Article  CAS  Google Scholar 

  17. L. L. D'Amico, F. R. McFeely, and E. I. Solomon,J. Am. Chem. Soc.,105, 6380–6383 (1983).

    Article  Google Scholar 

  18. A. L. Waddams,Chemicals from Petroleum, Wiley, New York (1973).

    Google Scholar 

Download references

Authors
  1. N. U. Zhanpeisov
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. G. M. Zhidomirov
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. M. Baerns
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Institute of Catalysis, Siberian Branch, Russian Academy of Sciences. Ruhr University, Bochum, Germany. Translated fromZhurnal Strukturnoi Khimii, Vol. 35, No. 1, pp. 12–16, January–February, 1994.

Translated by L. Smolina

Rights and permissions

Reprints and permissions

About this article

Cite this article

Zhanpeisov, N.U., Zhidomirov, G.M. & Baerns, M. Cluster quantum chemical study of the interaction between a carbon monoxide molecule and a zinc oxide surface. J Struct Chem 35, 9–12 (1994). https://doi.org/10.1007/BF02578495

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF02578495

Keywords

Search

Navigation