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Hydrogen associative desorption from Ru(1010) |
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| Authors: | N. V. Petrova I. N. Yakovkin |
| Affiliation: | (1) Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev, 03028, Ukraine |
| Abstract: | The associative desorption of hydrogen from the Ru(10  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. |
| Keywords: | KeywordHeading" >PACS. 68.43.Bc Ab initio calculations of adsorbate structure and reactions 68.43.Fg Adsorbate structure 68.43.Vx Thermal desorption |
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