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

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dc.contributor.authorAngelo, ACD
dc.contributor.authorSouza, A. R. de
dc.contributor.authorMorgon, N. H.
dc.contributor.authorSambrano, JR
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Estadual de Campinas (UNICAMP)
dc.date.accessioned2020-12-10T18:00:54Z
dc.date.available2020-12-10T18:00:54Z
dc.date.issued2001-07-01
dc.description.abstractThe 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.en
dc.description.affiliationUNESP, Dept Quim, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUniv Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP, Brazil
dc.description.affiliationUNESP, Dept Matemat, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUnespUNESP, Dept Quim, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUnespUNESP, Dept Matemat, BR-17033360 Bauru, SP, Brazil
dc.format.extent473-479
dc.identifier.citationQuimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 24, n. 4, p. 473-479, 2001.
dc.identifier.issn0100-4042
dc.identifier.urihttp://hdl.handle.net/11449/195709
dc.identifier.wosWOS:000170126900008
dc.language.isopor
dc.publisherSoc Brasileira Quimica
dc.relation.ispartofQuimica Nova
dc.sourceWeb of Science
dc.subjectab initio
dc.subjectDFT
dc.subjectcyclic voltammetry
dc.subjectadsorption
dc.subjecthydrogen
dc.subjectsulfide
dc.titleExperimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface.en
dc.typeArtigo
dcterms.rightsHolderSoc Brasileira Quimica
unesp.departmentMatemática - FCpt
unesp.departmentQuímica - FCpt

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