| Journal: | Quimica nova |
| Database: | PERIÓDICA |
| System number: | 000197762 |
| ISSN: | 0100-4042 |
| Authors: | Angelo, Antonio Carlos D1 Souza, Aguinaldo R. de Morgon, Nelson H Sambrano, Julio R |
| Institutions: | 1Universidade Estadual Paulista "Julio de Mesquita Filho", Departamento de Quimica, Bauru, Sao Paulo. Brasil 2Universidade Estadual de Campinas, Instituto de Quimica, Campinas, Sao Paulo. Brasil 3Universidade Estadual Paulista "Julio de Mesquita Filho", Departamento de Matematica, Bauru, Sao Paulo. Brasil |
| Year: | 2001 |
| Season: | Jul-Ago |
| Volumen: | 24 |
| Number: | 4 |
| Pages: | 473-479 |
| Country: | Brasil |
| Language: | Portugués |
| Document type: | Artículo |
| Approach: | Experimental, descriptivo |
| English 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 |
| Disciplines: | Química |
| Keyword: | Fisicoquímica y química teórica, Química analítica, Adsorción, Hidrógeno, Sulfuros, Paladio, Electroquímica, Voltametría |
| Keyword: | Chemistry, Analytical chemistry, Physical and theoretical chemistry, Adsorption, Hydrogen, Sulfide, Palladium, Cyclic voltammetry |
| Full text: | Texto completo (Ver HTML) |
