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

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...

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Detalles Bibliográficos
Autor principal: Ranea, Víctor Alejandro
Formato: Articulo
Lenguaje:Inglés
Publicado: 2012
Materias:
Física
Química
Ciencias Exactas
Water
Potencial energy surface
Density functional theory
Metal surface
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/98292
https://ri.conicet.gov.ar/11336/86033
https://aip.scitation.org/doi/10.1063/1.4767766
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-98292
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
Química
Ciencias Exactas
Water
Potencial energy surface
Density functional theory
Metal surface
spellingShingle Física
Química
Ciencias Exactas
Water
Potencial energy surface
Density functional theory
Metal surface
Ranea, Víctor Alejandro
Potential energy surface of H<sub>2</sub>O on Al{111} and Rh{111} from theoretical methods
topic_facet Física
Química
Ciencias Exactas
Water
Potencial energy surface
Density functional theory
Metal surface
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.
format Articulo
Articulo
author Ranea, Víctor Alejandro
author_facet Ranea, Víctor Alejandro
author_sort Ranea, Víctor Alejandro
title Potential energy surface of H<sub>2</sub>O on Al{111} and Rh{111} from theoretical methods
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
publishDate 2012
url http://sedici.unlp.edu.ar/handle/10915/98292
https://ri.conicet.gov.ar/11336/86033
https://aip.scitation.org/doi/10.1063/1.4767766
work_keys_str_mv AT raneavictoralejandro potentialenergysurfaceofhsub2suboonal111andrh111fromtheoreticalmethods
bdutipo_str Repositorios
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