Hydrogen associative desorption from Ru(1010)

The associative desorption of hydrogen from the Ru(10<InlineEquation ID="Equ1"> <EquationSource Format="TEX">$\bar{1}$</EquationSource> </InlineEquation>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. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2008