Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods

Autores
Ranea, Victor Alejandro
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The potential energy surfaces of molecular water on the Al{111} and on theRh{111} metal surfaces have been investigated using density functional theory. Similarlandscapes were found on both surfaces. In the only minimum found, the watermolecule is monocoordinated to the surface via the oxygen atom (top configuration)with its plane nearly parallel to the surface. The maxima are around the bridgeand hollow configurations and no local minima or local maxima were found. Alongthe investigated minimum energy pathways, no strong preferential orientation ofthe water dipole was found, as long as the molecular plane is nearly parallel to thesurface.
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
Materia
Water
Potencial Energy Surface
Density Functional Theory
Metal Surface
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:11336/86033
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/86033
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methodsRanea, Victor AlejandroWaterPotencial Energy SurfaceDensity Functional TheoryMetal Surfacehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The potential energy surfaces of molecular water on the Al{111} and on theRh{111} metal surfaces have been investigated using density functional theory. Similarlandscapes were found on both surfaces. In the only minimum found, the watermolecule is monocoordinated to the surface via the oxygen atom (top configuration)with its plane nearly parallel to the surface. The maxima are around the bridgeand hollow configurations and no local minima or local maxima were found. Alongthe investigated minimum energy pathways, no strong preferential orientation ofthe water dipole was found, as long as the molecular plane is nearly parallel to thesurface.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; ArgentinaAmerican Institute of Physics2012-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/86033Ranea, Victor Alejandro; Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods; American Institute of Physics; Journal of Chemical Physics; 137; 11-2012; 204702-2047020021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/ 10.1063/1.4767766info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4767766info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:05:28Zoai:ri.conicet.gov.ar:11336/86033instacron: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 10:05:28.36CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods
title Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods
spellingShingle Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods
Ranea, Victor Alejandro
Water
Potencial Energy Surface
Density Functional Theory
Metal Surface
title_short Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods
title_full Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods
title_fullStr Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods
title_full_unstemmed Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods
title_sort Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods
dc.creator.none.fl_str_mv Ranea, Victor Alejandro
author Ranea, Victor Alejandro
author_facet Ranea, Victor Alejandro
author_role author
dc.subject.none.fl_str_mv Water
Potencial Energy Surface
Density Functional Theory
Metal Surface
topic Water
Potencial Energy Surface
Density Functional Theory
Metal Surface
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The potential energy surfaces of molecular water on the Al{111} and on theRh{111} metal surfaces have been investigated using density functional theory. Similarlandscapes were found on both surfaces. In the only minimum found, the watermolecule is monocoordinated to the surface via the oxygen atom (top configuration)with its plane nearly parallel to the surface. The maxima are around the bridgeand hollow configurations and no local minima or local maxima were found. Alongthe investigated minimum energy pathways, no strong preferential orientation ofthe water dipole was found, as long as the molecular plane is nearly parallel to thesurface.
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
description The potential energy surfaces of molecular water on the Al{111} and on theRh{111} metal surfaces have been investigated using density functional theory. Similarlandscapes were found on both surfaces. In the only minimum found, the watermolecule is monocoordinated to the surface via the oxygen atom (top configuration)with its plane nearly parallel to the surface. The maxima are around the bridgeand hollow configurations and no local minima or local maxima were found. Alongthe investigated minimum energy pathways, no strong preferential orientation ofthe water dipole was found, as long as the molecular plane is nearly parallel to thesurface.
publishDate 2012
dc.date.none.fl_str_mv 2012-11
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/11336/86033
Ranea, Victor Alejandro; Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods; American Institute of Physics; Journal of Chemical Physics; 137; 11-2012; 204702-204702
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/86033
identifier_str_mv Ranea, Victor Alejandro; Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods; American Institute of Physics; Journal of Chemical Physics; 137; 11-2012; 204702-204702
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/ 10.1063/1.4767766
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4767766
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 American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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
_version_ 1844613890908880896
score 13.070432

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