Mostrar el registro sencillo del ítem
dc.contributor.author
Peña Torres, Alejandro
dc.contributor.author
Busnengo, Heriberto Fabio
dc.contributor.author
Juaristi, J. Iñaki
dc.contributor.author
Larregaray, Pascal
dc.contributor.author
Crespos, Cédric
dc.date.available
2019-10-28T14:54:09Z
dc.date.issued
2018-07
dc.identifier.citation
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
dc.identifier.issn
1463-9076
dc.identifier.uri
http://hdl.handle.net/11336/87384
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Eley-Rideal
dc.subject
van der Waals
dc.subject
Nitrógeno
dc.subject
Tungsteno
dc.subject.classification
Física Atómica, Molecular y Química
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.subject.classification
Otras Ciencias Naturales y Exactas
dc.subject.classification
Otras Ciencias Naturales y Exactas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.subject.classification
Química Orgánica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Dynamics of N2 sticking on W(100): The decisive role of van der Waals interactions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-10-21T19:59:43Z
dc.journal.volume
20
dc.journal.number
29
dc.journal.pagination
19326-19331
dc.journal.pais
Reino Unido
dc.description.fil
Fil: Peña Torres, Alejandro. Universite de Bordeaux; Francia. Centro de Física de Materiales; España
dc.description.fil
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
dc.description.fil
Fil: Juaristi, J. Iñaki. Universidad del País Vasco; España
dc.description.fil
Fil: Larregaray, Pascal. Centre National de la Recherche Scientifique; Francia. Universite de Bordeaux; Francia
dc.description.fil
Fil: Crespos, Cédric. Centre National de la Recherche Scientifique; Francia. Universite de Bordeaux; Francia
dc.journal.title
Physical Chemistry Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/c8cp03515f
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2018/CP/C8CP03515F
Archivos asociados