Rotation assisted diffusion of water trimers on Pd{111}

Autores
Ranea, Victor Alejandro; De Andres, P.L.
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Diffusion barriers for a cluster of three water molecules on Pd{111} have been estimated from ab-initio Density Functional Theory. A model for the diffusion of a cluster of three water molecules (trimer) based in rotations yields a simple explanation of why the cluster can diffuse faster than a single water molecule by a factor ≈w 102 [1]. This model is based on the differences between the adsorption geometry for the three molecules forming the trimer. One member interacts strongly with the surface and sits closer to the surface (d) while the other two interact weakly and stay at a larger separation from the surface (u). The trimer rotates nearly freely around the axis determined by the d-like monomer. Translations of the whole trimer imply breaking the strong interaction of the d-like molecule with the surface with a high energy cost. Alternatively, thermal fluctuations can exchange the position of the molecule sitting closer to the surface with a lower energetic cost. Rotations around different axis yield a diffusion mechanism where the strong interaction is maintained along the diffusion path, therefore lowering the effective activation barrier.
Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: De Andres, P.L.. Donostia International Physics Center; España
Materia
Density Functional Theory
Diffusion
Pd{111}
Rotations
Trimer
Water
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:11336/48724
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Rotation assisted diffusion of water trimers on Pd{111}Ranea, Victor AlejandroDe Andres, P.L.Density Functional TheoryDiffusionPd{111}RotationsTrimerWaterhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Diffusion barriers for a cluster of three water molecules on Pd{111} have been estimated from ab-initio Density Functional Theory. A model for the diffusion of a cluster of three water molecules (trimer) based in rotations yields a simple explanation of why the cluster can diffuse faster than a single water molecule by a factor ≈w 102 [1]. This model is based on the differences between the adsorption geometry for the three molecules forming the trimer. One member interacts strongly with the surface and sits closer to the surface (d) while the other two interact weakly and stay at a larger separation from the surface (u). The trimer rotates nearly freely around the axis determined by the d-like monomer. Translations of the whole trimer imply breaking the strong interaction of the d-like molecule with the surface with a high energy cost. Alternatively, thermal fluctuations can exchange the position of the molecule sitting closer to the surface with a lower energetic cost. Rotations around different axis yield a diffusion mechanism where the strong interaction is maintained along the diffusion path, therefore lowering the effective activation barrier.Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: De Andres, P.L.. Donostia International Physics Center; EspañaElsevier Science2016-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/48724Ranea, Victor Alejandro; De Andres, P.L.; Rotation assisted diffusion of water trimers on Pd{111}; Elsevier Science; Surface Science; 648; 6-2016; 256-2610039-6028CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2015.10.052info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602815003568info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:37:16Zoai:ri.conicet.gov.ar:11336/48724instacron: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:34982025-09-29 09:37:17.005CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Rotation assisted diffusion of water trimers on Pd{111}
title Rotation assisted diffusion of water trimers on Pd{111}
spellingShingle Rotation assisted diffusion of water trimers on Pd{111}
Ranea, Victor Alejandro
Density Functional Theory
Diffusion
Pd{111}
Rotations
Trimer
Water
title_short Rotation assisted diffusion of water trimers on Pd{111}
title_full Rotation assisted diffusion of water trimers on Pd{111}
title_fullStr Rotation assisted diffusion of water trimers on Pd{111}
title_full_unstemmed Rotation assisted diffusion of water trimers on Pd{111}
title_sort Rotation assisted diffusion of water trimers on Pd{111}
dc.creator.none.fl_str_mv Ranea, Victor Alejandro
De Andres, P.L.
author Ranea, Victor Alejandro
author_facet Ranea, Victor Alejandro
De Andres, P.L.
author_role author
author2 De Andres, P.L.
author2_role author
dc.subject.none.fl_str_mv Density Functional Theory
Diffusion
Pd{111}
Rotations
Trimer
Water
topic Density Functional Theory
Diffusion
Pd{111}
Rotations
Trimer
Water
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Diffusion barriers for a cluster of three water molecules on Pd{111} have been estimated from ab-initio Density Functional Theory. A model for the diffusion of a cluster of three water molecules (trimer) based in rotations yields a simple explanation of why the cluster can diffuse faster than a single water molecule by a factor ≈w 102 [1]. This model is based on the differences between the adsorption geometry for the three molecules forming the trimer. One member interacts strongly with the surface and sits closer to the surface (d) while the other two interact weakly and stay at a larger separation from the surface (u). The trimer rotates nearly freely around the axis determined by the d-like monomer. Translations of the whole trimer imply breaking the strong interaction of the d-like molecule with the surface with a high energy cost. Alternatively, thermal fluctuations can exchange the position of the molecule sitting closer to the surface with a lower energetic cost. Rotations around different axis yield a diffusion mechanism where the strong interaction is maintained along the diffusion path, therefore lowering the effective activation barrier.
Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: De Andres, P.L.. Donostia International Physics Center; España
description Diffusion barriers for a cluster of three water molecules on Pd{111} have been estimated from ab-initio Density Functional Theory. A model for the diffusion of a cluster of three water molecules (trimer) based in rotations yields a simple explanation of why the cluster can diffuse faster than a single water molecule by a factor ≈w 102 [1]. This model is based on the differences between the adsorption geometry for the three molecules forming the trimer. One member interacts strongly with the surface and sits closer to the surface (d) while the other two interact weakly and stay at a larger separation from the surface (u). The trimer rotates nearly freely around the axis determined by the d-like monomer. Translations of the whole trimer imply breaking the strong interaction of the d-like molecule with the surface with a high energy cost. Alternatively, thermal fluctuations can exchange the position of the molecule sitting closer to the surface with a lower energetic cost. Rotations around different axis yield a diffusion mechanism where the strong interaction is maintained along the diffusion path, therefore lowering the effective activation barrier.
publishDate 2016
dc.date.none.fl_str_mv 2016-06
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/11336/48724
Ranea, Victor Alejandro; De Andres, P.L.; Rotation assisted diffusion of water trimers on Pd{111}; Elsevier Science; Surface Science; 648; 6-2016; 256-261
0039-6028
CONICET Digital
CONICET
url http://hdl.handle.net/11336/48724
identifier_str_mv Ranea, Victor Alejandro; De Andres, P.L.; Rotation assisted diffusion of water trimers on Pd{111}; Elsevier Science; Surface Science; 648; 6-2016; 256-261
0039-6028
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2015.10.052
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602815003568
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
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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 13.070432

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