Hydrogen adsorption on PdGa(110): A DFT study

H and Pd bonding is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of PdGa(110) surface upon the introduction of one or two hydrogen atoms are addressed. H locates only on Pd atop geometry and no interaction with Ga is detected. The Pd-Pd bond streng...

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Detalhes bibliográficos
Autores: Bechthold, Pablo Ignacio, Jasen, Paula Verónica, Gonzalez, Estela Andrea, Juan, Alfredo
Tipo de documento: artigo
Estado:Versão publicada
Data de publicação:2012
País:Argentina
Recursos:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositório:CONICET Digital (CONICET)
Idioma:inglês
OAI Identifier:oai:ri.conicet.gov.ar:11336/65837
Acesso em linha:http://hdl.handle.net/11336/65837
Access Level:Acceso aberto
Palavra-chave:Pdga
Dft
Alloy
Hydrogen
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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spelling Hydrogen adsorption on PdGa(110): A DFT studyBechthold, Pablo IgnacioJasen, Paula VerónicaGonzalez, Estela AndreaJuan, AlfredoPdgaDftAlloyHydrogenhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1H and Pd bonding is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of PdGa(110) surface upon the introduction of one or two hydrogen atoms are addressed. H locates only on Pd atop geometry and no interaction with Ga is detected. The Pd-Pd bond strength decreases as the new Pd-H bond is formed. The effect of H is limited to its first Pd neighbor. An analysis of orbital interaction reveals that Pd-H bonding mainly involves Pd 5s and H 1s orbitals with less participation of Pd 5p and 4d orbitals. © 2012 American Chemical Society.Fil: Bechthold, Pablo Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaAmerican Chemical Society2012-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/65837Bechthold, Pablo Ignacio; Jasen, Paula Verónica; Gonzalez, Estela Andrea; Juan, Alfredo; Hydrogen adsorption on PdGa(110): A DFT study; American Chemical Society; Journal of Physical Chemistry C; 116; 33; 8-2012; 17518-175241932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp302588ninfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp302588ninfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T14:07:08Zoai:ri.conicet.gov.ar:11336/65837instacron: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:34982024-05-08 14:07:08.919CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hydrogen adsorption on PdGa(110): A DFT study
title Hydrogen adsorption on PdGa(110): A DFT study
spellingShingle Hydrogen adsorption on PdGa(110): A DFT study
Bechthold, Pablo Ignacio
Pdga
Dft
Alloy
Hydrogen
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
title_short Hydrogen adsorption on PdGa(110): A DFT study
title_full Hydrogen adsorption on PdGa(110): A DFT study
title_fullStr Hydrogen adsorption on PdGa(110): A DFT study
title_full_unstemmed Hydrogen adsorption on PdGa(110): A DFT study
title_sort Hydrogen adsorption on PdGa(110): A DFT study
dc.creator.none.fl_str_mv Bechthold, Pablo Ignacio
Jasen, Paula Verónica
Gonzalez, Estela Andrea
Juan, Alfredo
author Bechthold, Pablo Ignacio
author_facet Bechthold, Pablo Ignacio
Jasen, Paula Verónica
Gonzalez, Estela Andrea
Juan, Alfredo
author_role author
author2 Jasen, Paula Verónica
Gonzalez, Estela Andrea
Juan, Alfredo
author2_role author
author
author
dc.subject.none.fl_str_mv Pdga
Dft
Alloy
Hydrogen
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
topic Pdga
Dft
Alloy
Hydrogen
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
description H and Pd bonding is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of PdGa(110) surface upon the introduction of one or two hydrogen atoms are addressed. H locates only on Pd atop geometry and no interaction with Ga is detected. The Pd-Pd bond strength decreases as the new Pd-H bond is formed. The effect of H is limited to its first Pd neighbor. An analysis of orbital interaction reveals that Pd-H bonding mainly involves Pd 5s and H 1s orbitals with less participation of Pd 5p and 4d orbitals. © 2012 American Chemical Society.
publishDate 2012
dc.date.none.fl_str_mv 2012-08
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/11336/65837
Bechthold, Pablo Ignacio; Jasen, Paula Verónica; Gonzalez, Estela Andrea; Juan, Alfredo; Hydrogen adsorption on PdGa(110): A DFT study; American Chemical Society; Journal of Physical Chemistry C; 116; 33; 8-2012; 17518-17524
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/65837
identifier_str_mv Bechthold, Pablo Ignacio; Jasen, Paula Verónica; Gonzalez, Estela Andrea; Juan, Alfredo; Hydrogen adsorption on PdGa(110): A DFT study; American Chemical Society; Journal of Physical Chemistry C; 116; 33; 8-2012; 17518-17524
1932-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp302588n
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp302588n
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 Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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 15.812455

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