Potential energy surface of H<sub>2</sub>O on Al{111} and Rh{111} from theoretical methods

Autores
Ranea, Víctor 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 the Rh{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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Física
Química
Ciencias Exactas
Water
Potencial energy surface
Density functional theory
Metal surface
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/98292
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/98292
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Potential energy surface of H<sub>2</sub>O on Al{111} and Rh{111} from theoretical methodsRanea, Víctor AlejandroFísicaQuímicaCiencias ExactasWaterPotencial energy surfaceDensity functional theoryMetal surfaceThe potential energy surfaces of molecular water on the Al{111} and on the Rh{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.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2012-11-29info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/98292enginfo:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/86033info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4767766info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/hdl/11336/86033info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/2.5/ar/Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Argentina (CC BY-NC-SA 2.5)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T11:12:24Zoai:sedici.unlp.edu.ar:10915/98292Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:12:25.122SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Potential energy surface of H<sub>2</sub>O on Al{111} and Rh{111} from theoretical methods
title Potential energy surface of H<sub>2</sub>O on Al{111} and Rh{111} from theoretical methods
spellingShingle Potential energy surface of H<sub>2</sub>O on Al{111} and Rh{111} from theoretical methods
Ranea, Víctor Alejandro
Física
Química
Ciencias Exactas
Water
Potencial energy surface
Density functional theory
Metal surface
title_short Potential energy surface of H<sub>2</sub>O on Al{111} and Rh{111} from theoretical methods
title_full Potential energy surface of H<sub>2</sub>O on Al{111} and Rh{111} from theoretical methods
title_fullStr Potential energy surface of H<sub>2</sub>O on Al{111} and Rh{111} from theoretical methods
title_full_unstemmed Potential energy surface of H<sub>2</sub>O on Al{111} and Rh{111} from theoretical methods
title_sort Potential energy surface of H<sub>2</sub>O on Al{111} and Rh{111} from theoretical methods
dc.creator.none.fl_str_mv Ranea, Víctor Alejandro
author Ranea, Víctor Alejandro
author_facet Ranea, Víctor Alejandro
author_role author
dc.subject.none.fl_str_mv Física
Química
Ciencias Exactas
Water
Potencial energy surface
Density functional theory
Metal surface
topic Física
Química
Ciencias Exactas
Water
Potencial energy surface
Density functional theory
Metal surface
dc.description.none.fl_txt_mv The potential energy surfaces of molecular water on the Al{111} and on the Rh{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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description The potential energy surfaces of molecular water on the Al{111} and on the Rh{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 2012-11-29
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/98292
url http://sedici.unlp.edu.ar/handle/10915/98292
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/86033
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4767766
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/hdl/11336/86033
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Argentina (CC BY-NC-SA 2.5)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Argentina (CC BY-NC-SA 2.5)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.22299

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