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Oxygen adsorption on Ag(110) (CROSBI ID 675725)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa

Lončarić, Ivor ; Alducin, Maite ; Juaristi, Inaki Oxygen adsorption on Ag(110) // The Psi-k 2015 Conference. 2015. str. ---

Podaci o odgovornosti

Lončarić, Ivor ; Alducin, Maite ; Juaristi, Inaki

engleski

Oxygen adsorption on Ag(110)

Recently we have constructed the first full six- dimensional potential energy surface (PES) for an oxygen molecule on the frozen Ag(110) surface that has the quality of density functional theory (DFT), at the GGA (PBE) level. By performing trajectory calculations we explain why direct dissociation has not been experimentally observed at low incidence energies, and why Ag(110) is the most reactive flat silver surface for dissociation. Our results also support the experimental inference that the main process for dissociation is indirect, in which the molecule first adsorbs on the surface and next thermally dissociates. However, when modeling adsorption, the results we obtain show two main differences in comparison with the experimental results. The first difference is that DFT (PBE) does not predict entrance barriers for adsorption, while experiments seem to require them. The other difference is that too many molecules, as predicted by PBE, adsorb in the bridge sites. The observed differences could be the consequence of the PBE functional, so we calculate main PES properties with different functionals. We also explore the effect of going beyond the semilocal approach by using exchange-correlation functionals that include a fraction of exact exchange.

density functional theory

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Podaci o prilogu

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2015.

objavljeno

Podaci o matičnoj publikaciji

The Psi-k 2015 Conference

Podaci o skupu

The Psi-k 2015 Conference

poster

06.09.2015-10.09.2015

Donostia-San Sebastián, Španjolska

Povezanost rada

Povezane osobe




Fizika