Effect of van der Waals interactions on H-2 dissociation on clean and defected Ru(0001) surface

Mikko Puisto*, Heli Nenonen, Antti Puisto, Matti Alatalo

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

Abstrakti

Ab initio computational methods are used to study the relevance of van der Waals interactions in the case of a hydrogen molecule adsorption on the Ru(0001) surface. In addition to the clean surface, the effects of ruthenium adatom and vacancy on the process are studied. The adsorption characteristics are analyzed in terms of two dimensional cuts of the potential energy surface (PES). Based on the earlier studies for such systems, we mostly concentrate on the trajectories where the hydrogen molecule approaches the surface in parallel orientation. The results indicate that for a clean Ru(0001) the calculations applying the non-local van der Waals potentials yield higher barriers for the dissociation of the H-2 molecule. Of the high symmetry sites on Ru(0001), the top site is found to be the most reactive one. The vacancy and ruthenium adatom sites exhibit high dissociation barriers compared with the clean surface.

AlkuperäiskieliEnglanti
Artikkeli396
Sivumäärä9
JulkaisuEuropean Physical Journal B
Vuosikerta86
Numero9
DOI - pysyväislinkit
TilaJulkaistu - 25 syyskuuta 2013
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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