ABSENCE OFCODISSOCIATION ONMo(110): TPD AND DFT STUDY

N. V. Petrova, V. D. Osovskii, D. Yu Balakin, Yu G. Ptushinskii and I. N. Yakovkin ()
Additional contact information
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

Surface Review and Letters (SRL), 2010, vol. 17, issue 05n06, 469-475

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.

Keywords: Carbon oxide; dissociation; density functional calculations; Monte Carlo simulations (search for similar items in EconPapers)
Date: 2010
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0218625X10014314
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:srlxxx:v:17:y:2010:i:05n06:n:s0218625x10014314

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0218625X10014314

Access Statistics for this article

Surface Review and Letters (SRL) is currently edited by S Y Tong

More articles in Surface Review and Letters (SRL) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().