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Title

Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces

AuthorsJuaristi Oliden, Joseba Iñaki CSIC ORCID; Alducin Ochoa, Maite CSIC ORCID ; Díez Muiño, Ricardo CSIC ORCID ; Busnengo, Heriberto Fabio; Salin, Antoine
KeywordsSurface and interface chemistry
Heterogeneous catalysis at surfaces
Interactions of atoms and molecules with surfaces
Molecule scattering from surfaces
Potential energy surfaces for chemical reactions
Issue Date20-Mar-2008
PublisherAmerican Physical Society
CitationPhysical Review Letters 100, 116102 (2008).
AbstractWe quantitatively evaluate the contribution of electron-hole pair excitations to the reactive dynamics of H2 on Cu(110) and N2 on W(110), including the six dimensionality of the process in the entire calculation. The interaction energy between molecule and surface is represented by an ab initio six-dimensional potential energy surface. Electron friction coefficients are calculated with density functional theory in a local density approximation. Contrary to previous claims, only minor differences between the adiabatic and nonadiabatic results for dissociative adsorption are found. Our calculations demonstrate the validity of the adiabatic approximation to analyze adsorption dynamics in these two representative systems.
DescriptionPACS nts.: 82.65.+r, 34.35.+a, 68.49.Df, 82.20.Kh.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevLett.100.116102
URIhttp://hdl.handle.net/10261/7309
DOI10.1103/PhysRevLett.100.116102
ISSN0031-9007
Appears in Collections:(CFM) Artículos

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