INVESTIGADORES
BRIZUELA Graciela Petra
capítulos de libros
Título:
DFT study of the interaction between H2 and Pd-decorated graphene sheet
Autor/es:
I.LOPEZ-CORRAL, E. GERMAN, M. A. VOLPE, G. P. BRIZUELA
Libro:
Physics, Chemistry and Application of Nanostructures
Editorial:
World Scientific Publ. Co Ltd
Referencias:
Lugar: Singapore; Año: 2010; p. 422 - 435
Resumen:
The interactions between dihydrogen and a palladium decorated graphene sheet were studied using a first-principles density-functional theory method. Different H2-Pd systems and adsorption sites were considered, resulting most favorable the coordination structure on the top site with a relaxed but not dissociated H{H bond. C{Pd bonds are formed during adsorption, while the strength of the Pd{H interactions results increased. Pd decorated graphene can act thus as an effective medium respect to H2 abstraction.
