Hydrogen associative desorption from Ru(1010)

Abstract.

The associative desorption of hydrogen from the Ru(10\(\bar{1}\)0) surface has been studied on the atomic level by means of density-functional calculations with various exchange-correlation functionals and kinetic Monte Carlo simulations. The simulations reproduce forming structures of the layers and main features of TPD spectra for a wide range of hydrogen coverages. In particular, it has been shown that the decrease of binding energies with coverage due to lateral repulsion is correlated with the appearance of low-temperature peaks in the spectra.

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Petrova, N., Yakovkin, I. Hydrogen associative desorption from Ru(1010). Eur. Phys. J. B 63, 17–24 (2008). https://doi.org/10.1140/epjb/e2008-00217-7

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PACS.

  • 68.43.Bc Ab initio calculations of adsorbate structure and reactions
  • 68.43.Fg Adsorbate structure
  • 68.43.Vx Thermal desorption