Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surface

The sticking of oxygen atoms with collision energies in the range 0.1-1 eV on a clean (100) b-cristobalite surface with surface temperatures between 300-1100 K has been investigated using classical trajectories for normal and off-normal incidence. A full dimensional adiabatic potential energy surfac...

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Detalles Bibliográficos
Autores: Arasa Cid, Carina, Busnengo, H. F., Salin, A., Sayós Ortega, Ramón
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2008
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/184938
Acceso en línea:https://hdl.handle.net/2445/184938
Access Level:acceso abierto
Palabra clave:Adsorció
Teoria del funcional de densitat
Quimiosorció
Dinàmica molecular
Adsorption
Density functionals
Chemisorption
Molecular dynamics
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spelling Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surfaceArasa Cid, CarinaBusnengo, H. F.Salin, A.Sayós Ortega, RamónAdsorcióTeoria del funcional de densitatQuimiosorcióDinàmica molecularAdsorptionDensity functionalsChemisorptionMolecular dynamicsThe sticking of oxygen atoms with collision energies in the range 0.1-1 eV on a clean (100) b-cristobalite surface with surface temperatures between 300-1100 K has been investigated using classical trajectories for normal and off-normal incidence. A full dimensional adiabatic potential energy surface (PES) based on a dense grid of density functional theory (DFT) points was constructed by means of the corrugation reducing procedure. Sticking probabilities are very high (> 0.9) for all conditions, increasing with collision energy and decreasing with surface temperature. This behavior can be interpreted by decomposing the sticking between adsorption and absorption, which show different trends. The large attractive character of the PES favors the absorption or penetration into the big unit cell of the b-cristobalite, with a predominant direct mechanism instead of a dynamic trapping, accordingly also with the quick dissipation of the oxygen energy into the slab. Calculated thermal initial sticking coefficients seem to depend on the type of silica structure. Moreover, these initial thermal coefficients are much higher than values derived using expressions obtained from standard transition state theory even when using as parameters values extracted from DFT calculations. Therefore, the use of these expressions in kinetic models for O or N recombination over silica should be reconsidered.Elsevier B.V.2022202220082022info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion10 p.application/pdfhttps://hdl.handle.net/2445/184938Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésVersió postprint del document publicat a: https://doi.org/10.1016/j.susc.2007.12.034Surface Science, 2008, vol. 602, num. 4, p. 975-985https://doi.org/10.1016/j.susc.2007.12.034(c) Elsevier B.V., 2008info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1849382026-05-29T05:05:01Z
dc.title.none.fl_str_mv Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surface
title Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surface
spellingShingle Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surface
Arasa Cid, Carina
Adsorció
Teoria del funcional de densitat
Quimiosorció
Dinàmica molecular
Adsorption
Density functionals
Chemisorption
Molecular dynamics
title_short Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surface
title_full Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surface
title_fullStr Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surface
title_full_unstemmed Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surface
title_sort Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surface
dc.creator.none.fl_str_mv Arasa Cid, Carina
Busnengo, H. F.
Salin, A.
Sayós Ortega, Ramón
author Arasa Cid, Carina
author_facet Arasa Cid, Carina
Busnengo, H. F.
Salin, A.
Sayós Ortega, Ramón
author_role author
author2 Busnengo, H. F.
Salin, A.
Sayós Ortega, Ramón
author2_role author
author
author
dc.subject.none.fl_str_mv Adsorció
Teoria del funcional de densitat
Quimiosorció
Dinàmica molecular
Adsorption
Density functionals
Chemisorption
Molecular dynamics
topic Adsorció
Teoria del funcional de densitat
Quimiosorció
Dinàmica molecular
Adsorption
Density functionals
Chemisorption
Molecular dynamics
description The sticking of oxygen atoms with collision energies in the range 0.1-1 eV on a clean (100) b-cristobalite surface with surface temperatures between 300-1100 K has been investigated using classical trajectories for normal and off-normal incidence. A full dimensional adiabatic potential energy surface (PES) based on a dense grid of density functional theory (DFT) points was constructed by means of the corrugation reducing procedure. Sticking probabilities are very high (> 0.9) for all conditions, increasing with collision energy and decreasing with surface temperature. This behavior can be interpreted by decomposing the sticking between adsorption and absorption, which show different trends. The large attractive character of the PES favors the absorption or penetration into the big unit cell of the b-cristobalite, with a predominant direct mechanism instead of a dynamic trapping, accordingly also with the quick dissipation of the oxygen energy into the slab. Calculated thermal initial sticking coefficients seem to depend on the type of silica structure. Moreover, these initial thermal coefficients are much higher than values derived using expressions obtained from standard transition state theory even when using as parameters values extracted from DFT calculations. Therefore, the use of these expressions in kinetic models for O or N recombination over silica should be reconsidered.
publishDate 2008
dc.date.none.fl_str_mv 2008
2022
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/184938
url https://hdl.handle.net/2445/184938
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1016/j.susc.2007.12.034
Surface Science, 2008, vol. 602, num. 4, p. 975-985
https://doi.org/10.1016/j.susc.2007.12.034
dc.rights.none.fl_str_mv (c) Elsevier B.V., 2008
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Elsevier B.V., 2008
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 10 p.
application/pdf
dc.publisher.none.fl_str_mv Elsevier B.V.
publisher.none.fl_str_mv Elsevier B.V.
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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