DOI QR코드

DOI QR Code

MO Study of CO Chemisorption and Oxidation on a Pt(100) Surface

  • Published : 1994.11.20

Abstract

Using an atom superposition and electron delocalization molecular orbital (ASED-MO) method, we have investigated the vibrational and chemisorptive properties of adsorbates on a Pt(100) surface during CO oxidation. The calculated vibrational stretching frequency for a predicted structure of $[CO{\cdot}{\cdot}{\cdot}O]^*$ complex is 1642 $cm^{-1}$. The CO bond stretches by 0.05 ${\AA}$ when adsorbed on one-fold site, and is tilted by 30 ${\AA}$ from the surface normal. We find the decrease in CO vibrational frequency on going from the one-fold to the high coordination sites. Binding at the two-fold site is predicted to be favored for $Pt_{18}(100)$ and at the 1-fold site for $Pt_{23}(100)$. From the calculations of the steric interactions, we have found that pre-adsorbed oxygen modifies the surface so that CO is adsorbed on the one-fold site ordered in a $(\sqrt{2}{\times}{\sqrt}{2})R45^{\circ}$. Our results are in good agreement with recent experimental findings of Hong et al. [J.Phys. Chem. 1993, 97, 1258].

Keywords

References

  1. Trans. Faraday Soc. v.17 Langmuir, I.
  2. J. Electron Spectrosc. Relat. Phenom. v.54;55 Gardner, P.;Martin, R.;Tushaus, M.;Bradshaw, A. M.
  3. Science v.254 Ertl, G.
  4. Ultramicroscopy. v.36 Rotermund, H. H.;Engel, W.;Jakubith, S.;Ertl, G.
  5. J. Chem. Phys. v.95 Sander, M.;Imbihl, R.;Ertl, G.
  6. Phys. Rev. Lett. v.66 Rotermund, H. H.;Jakubith, S.;Oertzen, A.;Ertl, G.
  7. J. Electron Spectrosc. Relat. Phenom. v.54;55 Hoffmann, F. M.;Weisel, M. W.;Peden, C. F. H.
  8. J. Electron Spectroc. Relat. Phenom. v.52 Rotermund, H. H.;Jakubith, S.;Kubala, S.;Oertzen, A.;Ertl, G.
  9. Phys. Rev. Lett. v.65 Jakubith, S.;Rotermund, H. H.;Engel, W.;Oertzen, A.;Ertl, G.
  10. Nature v.343 Rotermund, H. H.;Engel, W.;Kordesch, M.;Ertl, G.
  11. Surface Sci. v.119 Ray, N. K.;Anderson, A. B.
  12. J. Phys. Chem. v.97 Hong, S.;Richardson, H. H.
  13. Surface Sci. v.273 Ellis, T. H.;Kruus, E. J.;Wang, H.
  14. J. Phys. Chem. v.93 Anderson, A. B.;Choe, S. J.
  15. Bull. Kor. Chem. Soc. v.14 Choe, S. J.;Park, D. H.;Huh, D. S.
  16. J. Chem. Phys. v.62 Anderson, A. B.
  17. J. Phys. Chem. v.91 Anderson, A. B.;Grims, R. W.;Hong, S. Y.
  18. Inorg. Chem. v.20 Gupta, S. K.;Nappi, B. M.;Gingerich, K. A.
  19. CRC Handbook of Chemistry and Physics Weast, R. C.(Ed.)
  20. J. Opt. Soc. Am. v.60 Lotz, W.
  21. J. Am. Chem. Soc. v.107 Anderson, A. B.;Awad, Md. K.
  22. Surface Sci. v.118 Biberian, J. P.;Van Hove, M. A.
  23. J. Chem. Phys. v.66 Anderson, A. B.
  24. Surface Sci. v.25 Ray, N. K.;Anderson, A. B.
  25. Surface Sci. v.105 Anderson, A. B.

Cited by

  1. Adsorbed Carbon Formation and Carbon Hydrogenation for CO2 Methanation on the Ni(111) Surface: ASED-MO Study vol.26, pp.11, 1994, https://doi.org/10.5012/bkcs.2005.26.11.1682