Hydrogen associative desorption from Ru(1010)
Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev, 03028, Ukraine
Corresponding author: a firstname.lastname@example.org
Revised: 11 April 2008
Published online: 6 June 2008
The associative desorption of hydrogen from the Ru(100) 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.
PACS: 68.43.Bc – Ab initio calculations of adsorbate structure and reactions / 68.43.Fg – Adsorbate structure / 68.43.Vx – Thermal desorption
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008