Mostrar el registro sencillo del ítem
dc.contributor.author
Xiao, Y.
dc.contributor.author
Dong, W.
dc.contributor.author
Busnengo, Heriberto Fabio
dc.date.available
2024-07-30T10:55:31Z
dc.date.issued
2010-01
dc.identifier.citation
Xiao, Y.; Dong, W.; Busnengo, Heriberto Fabio; Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces; American Institute of Physics; Journal of Chemical Physics; 132; 1; 1-2010; 14704-14715
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/241179
dc.description.abstract
An approach based on reactive force fields is applied to the parametrization of potential energy surface (PES) for chemical reactions on surfaces with a benchmark system, H2/Pd(111). We show that a simple reactive force field based on the second moment approximation does not allow for obtaining reliable results of reaction dynamics for the considered system. With a more elaborate reactive force field, i.e., reactive bond order (REBO) force field, we succeeded in obtaining a reliable PES for H2/Pd(111). The accuracy of the constructed REBO force field is carefully checked through various tests including the comparison not only between energies calculated with density functional theory and those with REBO force field but also between the available results of ab initio molecular dynamics simulations and those with our force field. Moreover, our REBO force field is endowed with some transferability since the force field constructed with a database containing only information on H2/Pd(111) allows for obtaining also accurate results for H2/Pd(100) and qualitatively correct results for H2/Pd(110) without any refitting. With the help of our reactive force field, the molecular dynamics simulation for the dissociation of H2 on the considered Pd surfaces is speeded up by five orders of magnitude compared to ab initio molecular dynamics method. The demonstrated reliability and the very high computational efficiency of reactive force fields open extremely attractive perspectives for studying large-scale complex reacting systems.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ab initio calculations
dc.subject
density functional theory
dc.subject
dissociation
dc.subject
hydrogen
dc.subject
molecular dynamics method
dc.subject
palladium
dc.subject
potential energy surfaces
dc.subject
surface chemistry
dc.subject.classification
Física Atómica, Molecular y Química
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-07-29T14:49:45Z
dc.journal.volume
132
dc.journal.number
1
dc.journal.pagination
14704-14715
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Chicago
dc.description.fil
Fil: Xiao, Y.. Centre National de la Recherche Scientifique. Laboratoire Pmmh-umr 7636; Francia
dc.description.fil
Fil: Dong, W.. Centre National de la Recherche Scientifique. Laboratoire Pmmh-umr 7636; Francia
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.journal.title
Journal of Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.3265854
Archivos asociados