Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: Aspectos experimentais (eletroquímica) e teóricos (ab initio e teoria do funcional da densidade)

Detalhes bibliográficos
Autor(a) principal: Ângelo, Antônio Carlos D. [UNESP]
Data de Publicação: 2001
Outros Autores: De Souza, Aguinaldo R. [UNESP], Morgon, Nelson H., Sambrano, Júlio R. [UNESP]
Tipo de documento: Artigo
Idioma: por
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://hdl.handle.net/11449/224456
Resumo: The adsorption of H and S2- species on Pd (100) has been studied with ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The computational calculations were performed through the GAUSSIAN94 program, and the basis functions adapted to a pseudo-potential obtained by using the Generator Coordinate Method adapted to the this program. Using the cyclic voltammetry technique through a Model 283 Potentiostat/Galvanostat E.G.&G-PAR obtained the electrochemical results. The calculated chemisorption geometry has a Pd-H distance of 1.55Å, and the potential energy surface was calculated using the Becke3P86//(GCM/DFT/SBK) methodology. The adsorption of S2- ions on Pd surface obtained both through comparison between the experimental and theoretical results, at MP2 level, suggest a S2- absorption into the metallic cluster. The produced Pd-(S2-) system was show to be very stable under the employed experimental conditions. The paper has shows the powerful aid of computational methods to interpret adsorption experimental data.
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spelling Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: Aspectos experimentais (eletroquímica) e teóricos (ab initio e teoria do funcional da densidade)Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surfaceab initioAdsorptionCyclic voltammetryDFTHydrogenSulfideThe adsorption of H and S2- species on Pd (100) has been studied with ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The computational calculations were performed through the GAUSSIAN94 program, and the basis functions adapted to a pseudo-potential obtained by using the Generator Coordinate Method adapted to the this program. Using the cyclic voltammetry technique through a Model 283 Potentiostat/Galvanostat E.G.&G-PAR obtained the electrochemical results. The calculated chemisorption geometry has a Pd-H distance of 1.55Å, and the potential energy surface was calculated using the Becke3P86//(GCM/DFT/SBK) methodology. The adsorption of S2- ions on Pd surface obtained both through comparison between the experimental and theoretical results, at MP2 level, suggest a S2- absorption into the metallic cluster. The produced Pd-(S2-) system was show to be very stable under the employed experimental conditions. The paper has shows the powerful aid of computational methods to interpret adsorption experimental data.Departamento de Química UNESP, CP 473, 17033-360 Bauru - SPInstituto de Química UNICAMP, CP 6154, 13083-970 Campinas - SPDepartamento de Matemática UNESP, CP 473, 17033-360 Bauru - SPDepartamento de Química UNESP, CP 473, 17033-360 Bauru - SPDepartamento de Matemática UNESP, CP 473, 17033-360 Bauru - SPUniversidade Estadual Paulista (UNESP)Universidade Estadual de Campinas (UNICAMP)Ângelo, Antônio Carlos D. [UNESP]De Souza, Aguinaldo R. [UNESP]Morgon, Nelson H.Sambrano, Júlio R. [UNESP]2022-04-28T19:56:36Z2022-04-28T19:56:36Z2001-07-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article473-479Quimica Nova, v. 24, n. 4, p. 473-479, 2001.0100-4042http://hdl.handle.net/11449/2244562-s2.0-0347747871Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPporQuimica Novainfo:eu-repo/semantics/openAccess2024-04-29T18:16:59Zoai:repositorio.unesp.br:11449/224456Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T17:04:31.562516Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: Aspectos experimentais (eletroquímica) e teóricos (ab initio e teoria do funcional da densidade)
Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface
title Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: Aspectos experimentais (eletroquímica) e teóricos (ab initio e teoria do funcional da densidade)
spellingShingle Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: Aspectos experimentais (eletroquímica) e teóricos (ab initio e teoria do funcional da densidade)
Ângelo, Antônio Carlos D. [UNESP]
ab initio
Adsorption
Cyclic voltammetry
DFT
Hydrogen
Sulfide
title_short Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: Aspectos experimentais (eletroquímica) e teóricos (ab initio e teoria do funcional da densidade)
title_full Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: Aspectos experimentais (eletroquímica) e teóricos (ab initio e teoria do funcional da densidade)
title_fullStr Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: Aspectos experimentais (eletroquímica) e teóricos (ab initio e teoria do funcional da densidade)
title_full_unstemmed Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: Aspectos experimentais (eletroquímica) e teóricos (ab initio e teoria do funcional da densidade)
title_sort Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: Aspectos experimentais (eletroquímica) e teóricos (ab initio e teoria do funcional da densidade)
author Ângelo, Antônio Carlos D. [UNESP]
author_facet Ângelo, Antônio Carlos D. [UNESP]
De Souza, Aguinaldo R. [UNESP]
Morgon, Nelson H.
Sambrano, Júlio R. [UNESP]
author_role author
author2 De Souza, Aguinaldo R. [UNESP]
Morgon, Nelson H.
Sambrano, Júlio R. [UNESP]
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (UNESP)
Universidade Estadual de Campinas (UNICAMP)
dc.contributor.author.fl_str_mv Ângelo, Antônio Carlos D. [UNESP]
De Souza, Aguinaldo R. [UNESP]
Morgon, Nelson H.
Sambrano, Júlio R. [UNESP]
dc.subject.por.fl_str_mv ab initio
Adsorption
Cyclic voltammetry
DFT
Hydrogen
Sulfide
topic ab initio
Adsorption
Cyclic voltammetry
DFT
Hydrogen
Sulfide
description The adsorption of H and S2- species on Pd (100) has been studied with ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The computational calculations were performed through the GAUSSIAN94 program, and the basis functions adapted to a pseudo-potential obtained by using the Generator Coordinate Method adapted to the this program. Using the cyclic voltammetry technique through a Model 283 Potentiostat/Galvanostat E.G.&G-PAR obtained the electrochemical results. The calculated chemisorption geometry has a Pd-H distance of 1.55Å, and the potential energy surface was calculated using the Becke3P86//(GCM/DFT/SBK) methodology. The adsorption of S2- ions on Pd surface obtained both through comparison between the experimental and theoretical results, at MP2 level, suggest a S2- absorption into the metallic cluster. The produced Pd-(S2-) system was show to be very stable under the employed experimental conditions. The paper has shows the powerful aid of computational methods to interpret adsorption experimental data.
publishDate 2001
dc.date.none.fl_str_mv 2001-07-01
2022-04-28T19:56:36Z
2022-04-28T19:56:36Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv Quimica Nova, v. 24, n. 4, p. 473-479, 2001.
0100-4042
http://hdl.handle.net/11449/224456
2-s2.0-0347747871
identifier_str_mv Quimica Nova, v. 24, n. 4, p. 473-479, 2001.
0100-4042
2-s2.0-0347747871
url http://hdl.handle.net/11449/224456
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv Quimica Nova
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 473-479
dc.source.none.fl_str_mv Scopus
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
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