Artículo
Dynamics of N2 sticking on W(100): The decisive role of van der Waals interactions
Peña Torres, Alejandro; Busnengo, Heriberto Fabio
; Juaristi, J. Iñaki; Larregaray, Pascal; Crespos, Cédric
![Icon](/themes/CONICETDigital/images/conicet.png)
Fecha de publicación:
07/2018
Editorial:
Royal Society of Chemistry
Revista:
Physical Chemistry Chemical Physics
ISSN:
1463-9076
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The reactive dynamics of N2 on W(100) has been investigated by means of quasi-classical trajectory calculations using an interpolated six-dimensional potential energy surface (PES) based on density functional theory energies obtained employing the vdW-DF2 functional. The dynamics are compared to those obtained using the PW91 functional and to experimental data. The results show that the new PES provides a significant improvement in the description of the reactivity in this system. We show that the long standing problem that constituted the large qualitative disagreement between the simulations performed with the PW91-PES and the experiments was due to the presence of energy barriers in the entrance channel that disappear when vdW forces are accounted for.
Palabras clave:
Eley-Rideal
,
van der Waals
,
Nitrógeno
,
Tungsteno
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IFIR)
Articulos de INST.DE FISICA DE ROSARIO (I)
Articulos de INST.DE FISICA DE ROSARIO (I)
Citación
Peña Torres, Alejandro; Busnengo, Heriberto Fabio; Juaristi, J. Iñaki; Larregaray, Pascal; Crespos, Cédric; Dynamics of N2 sticking on W(100): The decisive role of van der Waals interactions; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 20; 29; 7-2018; 19326-19331
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