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ABSENCE OFCODISSOCIATION ONMo(110): TPD AND DFT STUDY

Author

Listed:
  • N. V. PETROVA

    (Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine)

  • V. D. OSOVSKII

    (Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine)

  • D. YU BALAKIN

    (Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine)

  • YU G. PTUSHINSKII

    (Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine)

  • I. N. YAKOVKIN

    (Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine)

Abstract

The problem of theCOdissociation onMo(110)has been addressed by means of temperature-programmed desorption (TPD) and density-functional (DFT) calculations. The TPD spectra show a first-orderCOdesorption, which indicates the desorption from a "virgin" state, not a recombinative form of desorption. The height of the potential barrier for the dissociation (2.75 eV), estimated from DFT calculations, substantially exceeds the energy ofCOchemisorption (2.1 eV), which makes the thermally inducedCOdissociation onMoimprobable. Monte Carlo simulations of TPD spectra, performed using estimated chemisorption energies, are in good agreement with experiment and demonstrate that the two-peak shape of the spectra can be explained without involving theCOdissociation. Thus, the results of the present study finally refute the concept of a dissociative form ofCOadsorption onMosurfaces.

Suggested Citation

  • N. V. Petrova & V. D. Osovskii & D. Yu Balakin & Yu G. Ptushinskii & I. N. Yakovkin, 2010. "ABSENCE OFCODISSOCIATION ONMo(110): TPD AND DFT STUDY," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 17(05n06), pages 469-475.
    • Handle: RePEc:wsi:srlxxx:v:17:y:2010:i:05n06:n:s0218625x10014314
    DOI: 10.1142/S0218625X10014314
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