2024-03-29T08:45:31Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/73092021-10-27T07:22:37Zcom_10261_115com_10261_3col_10261_368
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Juaristi Oliden, Joseba Iñaki
author
Alducin Ochoa, Maite
author
Díez Muiño, Ricardo
author
Busnengo, Heriberto Fabio
author
Salin, Antoine
author
2008-03-20
We 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.
Physical Review Letters 100, 116102 (2008).
0031-9007
http://hdl.handle.net/10261/7309
10.1103/PhysRevLett.100.116102
Surface and interface chemistry
Heterogeneous catalysis at surfaces
Interactions of atoms and molecules with surfaces
Molecule scattering from surfaces
Potential energy surfaces for chemical reactions
Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces