Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: Aspectos experimentais (eletroquímica) e teóricos (ab initio e teoria do funcional da densidade)
Autor(a) principal: | |
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Data de Publicação: | 2001 |
Outros Autores: | , , |
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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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 |
|
_version_ |
1808128751212429312 |