Naslov
Oxygen adsorption on Ag(110)

Autori
Lončarić, Ivor ; Alducin, Maite ; Juaristi, Inaki

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
The Psi-k 2015 Conference / - , 2015

Skup
The Psi-k 2015 Conference

Mjesto i datum
Donostia-San Sebastián, Španjolska, 06.09.2015. - 10.09.2015

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
density functional theory

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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