Hydrogen associative desorption from Ru(1010)

Research paper by N. V. Petrova, I. N. Yakovkin

Indexed on: 06 Jun '08Published on: 06 Jun '08Published in: The European Physical Journal B


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.