DOI: 10.1063/1.3415501. Kinetic Monte Carlo simulations of temperature programed desorption of O/Rh(111)

Kinetic Monte Carlo simulations of temperature programed desorption of O/Rh(111)

10.1063/1.3415501

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present a kinetic Monte Carlo simulation based on ab initio calculations for the thermal desorption of oxygen from a Rh(111) surface. Several models have been used for the parametrization of the interaction between the adsorbed atoms. We find that models based on a parametrization with only pairwise interactions have a relatively large error in the predicted adsorption energies. This error can be significantly reduced by including three- and four-body interactions. In addition, we find that a significant amount of atoms adsorb in a second adsorption site — the hcp-hollow site — at an elevated temperature. Consequently, only a many-body multisite model of the oxygen interactions yields appropriate desorption spectra for the full coverage range, while more simple models only capture the correct shape in the low-coverage case. Our parametrization allows us to predict the adsorption energies of an arbitrary configuration of adsorbates with a mean average error of less than 6 meV/atom.

Bibliography

Franz, T., & Mittendorfer, F. (2010). Kinetic Monte Carlo simulations of temperature programed desorption of O/Rh(111). The Journal of Chemical Physics, 132(19).

Authors 2

T. Franz (first)
F. Mittendorfer (additional)

References 33 Referenced 9

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{'key': '2023080405573680300_c27', 'article-title': 'Ab initio free energy calculations for the desorption of oxygen from Rh(111)'} / Ab initio free energy calculations for the desorption of oxygen from Rh(111)
10.1103/PhysRevLett.92.126102 / Phys. Rev. Lett. (2004)
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10.1088/0953-8984/21/13/134017 / J. Phys.: Condens. Matter (2009)
See supplementary material at http://dx.doi.org/10.1063/1.3415501 for all figures and corresponding effective interaction parameters of the lattice-gas Hamiltonian.
10.1016/0039-6028(83)90310-2 / Surf. Sci. (1983)

Dates

Type	When
Created	15 years, 3 months ago (May 17, 2010, 6:23 p.m.)
Deposited	2 years ago (Aug. 4, 2023, 1:57 a.m.)
Indexed	1 month ago (July 30, 2025, 6:55 a.m.)
Issued	15 years, 3 months ago (May 17, 2010)
Published	15 years, 3 months ago (May 17, 2010)
Published Online	15 years, 3 months ago (May 17, 2010)
Published Print	15 years, 3 months ago (May 21, 2010)

Funders 0

None

BibTeX

@article{Franz_2010, title={Kinetic Monte Carlo simulations of temperature programed desorption of O/Rh(111)}, volume={132}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3415501}, DOI={10.1063/1.3415501}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Franz, T. and Mittendorfer, F.}, year={2010}, month=may }

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  "abstract": "<jats:p>We present a kinetic Monte Carlo simulation based on ab initio calculations for the thermal desorption of oxygen from a Rh(111) surface. Several models have been used for the parametrization of the interaction between the adsorbed atoms. We find that models based on a parametrization with only pairwise interactions have a relatively large error in the predicted adsorption energies. This error can be significantly reduced by including three- and four-body interactions. In addition, we find that a significant amount of atoms adsorb in a second adsorption site \u2014 the hcp-hollow site \u2014 at an elevated temperature. Consequently, only a many-body multisite model of the oxygen interactions yields appropriate desorption spectra for the full coverage range, while more simple models only capture the correct shape in the low-coverage case. Our parametrization allows us to predict the adsorption energies of an arbitrary configuration of adsorbates with a mean average error of less than 6 meV/atom.</jats:p>",
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