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Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/8722
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)
Other Titles: 
Experimental (electrochemistry) and theoretical (ab initio and Density Functional Theory) studies of hydrogen and sulfide adsorption on palladium (100) surface
Author(s): 
Institution: 
  • Universidade Estadual Paulista (UNESP)
  • Universidade Estadual de Campinas (UNICAMP)
ISSN: 
0100-4042
Sponsorship: 
  • Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
  • Fundação para o Desenvolvimento da UNESP (FUNDUNESP)
Abstract: 
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.
Issue Date: 
1-Aug-2001
Citation: 
Química Nova. Sociedade Brasileira de Química, v. 24, n. 4, p. 473-479, 2001.
Time Duration: 
473-479
Publisher: 
Sociedade Brasileira de Química
Keywords: 
  • ab initio
  • DFT
  • cyclic voltammetry
  • adsorption
  • hydrogen
  • sulfide
Source: 
http://dx.doi.org/10.1590/S0100-40422001000400008
URI: 
http://hdl.handle.net/11449/8722
Access Rights: 
Acesso aberto
Type: 
outro
Source:
http://repositorio.unesp.br/handle/11449/8722
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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