Articulo
A quantum chemical approach to the influence of platinum surface structure on the oxygen electroreduction reaction
Registro en:
issn:0022-3654
Autor
Zinola Sánchez, Carlos Fernando
Arvia, Alejandro Jorge
Estiú, Guillermina
Castro, Eduardo Alberto
Institución
Resumen
The O<sub>2</sub> electroreduction reaction (OERR) on Pt behaves as a structure sensitive reaction whose peroxo intermediates are formed in a greater extent on Pt(100) than on Pt(111) surfaces. A semiempirical quantum chemistry interpretation of this behavior is attempted on the basis of the study of [Pt]<sub>N</sub>0<sub>2</sub>OH systems, where N, the number of atoms in the Pt cluster, equals 18 and 25. Calculations indicate that dissociative O2 electroadsorption on Pt(111) and molecular O<sub>2</sub> on Pt(100) are favored. As a result of the interactions of O<sub>2</sub> and OH in adjacent positions, hydroperoxide intermediates are formed on Pt(100) leading to the possibility of having H<sub>2</sub>O<sub>2</sub> as product from the OERR. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas Facultad de Ciencias Exactas