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Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: aspectos experimentais (eletroquímica) e teóricos (ab initio e Teoria do Funcional da Densidade)

2001; Brazilian Chemical Society; Volume: 24; Issue: 4 Linguagem: Inglês

10.1590/s0100-40422001000400008

1678-7064

Antonio Angelo, Aguinaldo Robinson de Souza, Nelson H. Morgon, Júlio R. Sambrano,

Electrocatalysts for Energy Conversion

SULFIDE ADSORPTION ON PALLADIUM (100) SURFACE.The adsorption of H and S 2-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 S 2-ions on Pd surface obtained both through comparison between the experimental and theoretical results, at MP2 level, suggest a S 2-absorption into the metallic cluster.The produced Pd-(S 2-) 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.