Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface.
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/11449/195709 |
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 1.55 Angstrom, 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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Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface.ab initioDFTcyclic voltammetryadsorptionhydrogensulfideThe 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 1.55 Angstrom, 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.UNESP, Dept Quim, BR-17033360 Bauru, SP, BrazilUniv Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP, BrazilUNESP, Dept Matemat, BR-17033360 Bauru, SP, BrazilUNESP, Dept Quim, BR-17033360 Bauru, SP, BrazilUNESP, Dept Matemat, BR-17033360 Bauru, SP, BrazilSoc Brasileira QuimicaUniversidade Estadual Paulista (Unesp)Universidade Estadual de Campinas (UNICAMP)Angelo, ACDSouza, A. R. deMorgon, N. H.Sambrano, JR2020-12-10T18:00:54Z2020-12-10T18:00:54Z2001-07-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article473-479Quimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 24, n. 4, p. 473-479, 2001.0100-4042http://hdl.handle.net/11449/195709WOS:000170126900008Web of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPporQuimica Novainfo:eu-repo/semantics/openAccess2024-04-29T18:16:44Zoai:repositorio.unesp.br:11449/195709Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T14:06:51.764357Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface. |
title |
Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface. |
spellingShingle |
Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface. Angelo, ACD ab initio DFT cyclic voltammetry adsorption hydrogen sulfide |
title_short |
Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface. |
title_full |
Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface. |
title_fullStr |
Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface. |
title_full_unstemmed |
Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface. |
title_sort |
Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface. |
author |
Angelo, ACD |
author_facet |
Angelo, ACD Souza, A. R. de Morgon, N. H. Sambrano, JR |
author_role |
author |
author2 |
Souza, A. R. de Morgon, N. H. Sambrano, JR |
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 |
Angelo, ACD Souza, A. R. de Morgon, N. H. Sambrano, JR |
dc.subject.por.fl_str_mv |
ab initio DFT cyclic voltammetry adsorption hydrogen sulfide |
topic |
ab initio DFT cyclic voltammetry adsorption 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 1.55 Angstrom, 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 2020-12-10T18:00:54Z 2020-12-10T18:00:54Z |
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. Sao Paulo: Soc Brasileira Quimica, v. 24, n. 4, p. 473-479, 2001. 0100-4042 http://hdl.handle.net/11449/195709 WOS:000170126900008 |
identifier_str_mv |
Quimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 24, n. 4, p. 473-479, 2001. 0100-4042 WOS:000170126900008 |
url |
http://hdl.handle.net/11449/195709 |
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.publisher.none.fl_str_mv |
Soc Brasileira Quimica |
publisher.none.fl_str_mv |
Soc Brasileira Quimica |
dc.source.none.fl_str_mv |
Web of Science 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_ |
1808128317281271808 |