Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu

Autores
Batista, Maria Natalia; Busnengo, Heriberto Fabio; Martinez, Alejandra Elisa
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
H_2 scattering and dissociative adsorption on the W(100)c(2x2)Cu surface alloy is studied based on DFT calculations. A strongly site dependent reactivity is observed in line with results obtained  for the density of states projected onto the W and Cu atoms of the topmost layer. H_2 dissociation  on a defect free terrace of W(100)c(2x2)Cu is found to be a non-activated process like on  W(100), despite the reduction of the number of energetically accessible dissociation pathways at  low impact energies due to the presence of Cu atoms. A prominence of dynamic trapping and a reduction of the efficacy of trapping to promote dissociation is also verified, leading to a  decrease of the initial sticking probability as a function of the molecular impact energy, in  qualitative agreement with experimental findings. The heterogeneous reactivity is also evidenced  by two different kinds of reflection events at low energies. Its combination gives rise to a broad  specular peak superimposed on a cosine-like angular distribution of scattered molecules which is  in good agreement with available experimental data.
Fil: Batista, Maria Natalia. 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
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
Fil: Martinez, Alejandra Elisa. 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
Materia
ADSORPTION
ALLOYS
SURFACE
DFT
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/279149
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)CuBatista, Maria NataliaBusnengo, Heriberto FabioMartinez, Alejandra ElisaADSORPTIONALLOYSSURFACEDFThttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1H_2 scattering and dissociative adsorption on the W(100)c(2x2)Cu surface alloy is studied based on DFT calculations. A strongly site dependent reactivity is observed in line with results obtained  for the density of states projected onto the W and Cu atoms of the topmost layer. H_2 dissociation  on a defect free terrace of W(100)c(2x2)Cu is found to be a non-activated process like on  W(100), despite the reduction of the number of energetically accessible dissociation pathways at  low impact energies due to the presence of Cu atoms. A prominence of dynamic trapping and a reduction of the efficacy of trapping to promote dissociation is also verified, leading to a  decrease of the initial sticking probability as a function of the molecular impact energy, in  qualitative agreement with experimental findings. The heterogeneous reactivity is also evidenced  by two different kinds of reflection events at low energies. Its combination gives rise to a broad  specular peak superimposed on a cosine-like angular distribution of scattered molecules which is  in good agreement with available experimental data.Fil: Batista, Maria Natalia. 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; ArgentinaFil: 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; ArgentinaFil: Martinez, Alejandra Elisa. 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; ArgentinaRoyal Society of Chemistry2011-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/279149Batista, Maria Natalia; Busnengo, Heriberto Fabio; Martinez, Alejandra Elisa; Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 13; 1-2011; 4614-46241463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/ 10.1039/C0CP02542Ainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-01-14T11:52:54Zoai:ri.conicet.gov.ar:11336/279149instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982026-01-14 11:52:54.783CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu
title Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu
spellingShingle Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu
Batista, Maria Natalia
ADSORPTION
ALLOYS
SURFACE
DFT
title_short Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu
title_full Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu
title_fullStr Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu
title_full_unstemmed Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu
title_sort Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu
dc.creator.none.fl_str_mv Batista, Maria Natalia
Busnengo, Heriberto Fabio
Martinez, Alejandra Elisa
author Batista, Maria Natalia
author_facet Batista, Maria Natalia
Busnengo, Heriberto Fabio
Martinez, Alejandra Elisa
author_role author
author2 Busnengo, Heriberto Fabio
Martinez, Alejandra Elisa
author2_role author
author
dc.subject.none.fl_str_mv ADSORPTION
ALLOYS
SURFACE
DFT
topic ADSORPTION
ALLOYS
SURFACE
DFT
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv H_2 scattering and dissociative adsorption on the W(100)c(2x2)Cu surface alloy is studied based on DFT calculations. A strongly site dependent reactivity is observed in line with results obtained  for the density of states projected onto the W and Cu atoms of the topmost layer. H_2 dissociation  on a defect free terrace of W(100)c(2x2)Cu is found to be a non-activated process like on  W(100), despite the reduction of the number of energetically accessible dissociation pathways at  low impact energies due to the presence of Cu atoms. A prominence of dynamic trapping and a reduction of the efficacy of trapping to promote dissociation is also verified, leading to a  decrease of the initial sticking probability as a function of the molecular impact energy, in  qualitative agreement with experimental findings. The heterogeneous reactivity is also evidenced  by two different kinds of reflection events at low energies. Its combination gives rise to a broad  specular peak superimposed on a cosine-like angular distribution of scattered molecules which is  in good agreement with available experimental data.
Fil: Batista, Maria Natalia. 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
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
Fil: Martinez, Alejandra Elisa. 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
description H_2 scattering and dissociative adsorption on the W(100)c(2x2)Cu surface alloy is studied based on DFT calculations. A strongly site dependent reactivity is observed in line with results obtained  for the density of states projected onto the W and Cu atoms of the topmost layer. H_2 dissociation  on a defect free terrace of W(100)c(2x2)Cu is found to be a non-activated process like on  W(100), despite the reduction of the number of energetically accessible dissociation pathways at  low impact energies due to the presence of Cu atoms. A prominence of dynamic trapping and a reduction of the efficacy of trapping to promote dissociation is also verified, leading to a  decrease of the initial sticking probability as a function of the molecular impact energy, in  qualitative agreement with experimental findings. The heterogeneous reactivity is also evidenced  by two different kinds of reflection events at low energies. Its combination gives rise to a broad  specular peak superimposed on a cosine-like angular distribution of scattered molecules which is  in good agreement with available experimental data.
publishDate 2011
dc.date.none.fl_str_mv 2011-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/279149
Batista, Maria Natalia; Busnengo, Heriberto Fabio; Martinez, Alejandra Elisa; Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 13; 1-2011; 4614-4624
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/279149
identifier_str_mv Batista, Maria Natalia; Busnengo, Heriberto Fabio; Martinez, Alejandra Elisa; Dynamics of scattering and dissociative adsorption on a surface alloy: H2/W(100)-c(2x2)Cu; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 13; 1-2011; 4614-4624
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/ 10.1039/C0CP02542A
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.113929

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