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|Type:||Artigo de periódico|
|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)|
|Title Alternative:||Experimental (electrochemistry) and theoretical (ab initio and Density Functional Theory) studies of hydrogen and sulfide adsorption on palladium (100) surface|
|Author:||Ângelo, Antônio Carlos D.|
Souza, Aguinaldo R. de
Morgon, Nelson H.
Sambrano, Júlio R.
|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.|
|Editor:||Sociedade Brasileira de Química|
|Citation:||Química Nova. Sociedade Brasileira de Química, v. 24, n. 4, p. 473-479, 2001.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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