Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface.

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.contributorUniversidade Estadual de Campinas (UNICAMP)-
Autor(es): dc.creatorAngelo, ACD-
Autor(es): dc.creatorSouza, A. R. de-
Autor(es): dc.creatorMorgon, N. H.-
Autor(es): dc.creatorSambrano, JR-
Data de aceite: dc.date.accessioned2022-02-22T00:06:40Z-
Data de disponibilização: dc.date.available2022-02-22T00:06:40Z-
Data de envio: dc.date.issued2020-12-09-
Data de envio: dc.date.issued2020-12-09-
Data de envio: dc.date.issued2001-07-01-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/195709-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/195709-
Descrição: dc.descriptionThe 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.-
Descrição: dc.descriptionUNESP, Dept Quim, BR-17033360 Bauru, SP, Brazil-
Descrição: dc.descriptionUniv Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP, Brazil-
Descrição: dc.descriptionUNESP, Dept Matemat, BR-17033360 Bauru, SP, Brazil-
Descrição: dc.descriptionUNESP, Dept Quim, BR-17033360 Bauru, SP, Brazil-
Descrição: dc.descriptionUNESP, Dept Matemat, BR-17033360 Bauru, SP, Brazil-
Formato: dc.format473-479-
Idioma: dc.languagept_BR-
Publicador: dc.publisherSoc Brasileira Quimica-
Relação: dc.relationQuimica Nova-
???dc.source???: dc.sourceWeb of Science-
Palavras-chave: dc.subjectab initio-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectcyclic voltammetry-
Palavras-chave: dc.subjectadsorption-
Palavras-chave: dc.subjecthydrogen-
Palavras-chave: dc.subjectsulfide-
Título: dc.titleExperimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface.-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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