DENSITY FUNCTIONAL STUDY OF THE INTERACTIONS BETWEEN DIHYDROGEN AND PALLADIUM DECORATED GRAPHENE SHEET

I. LÓPEZ-CORRAL, M. VOLPE, E. GERMÁN, G. P. BRIZUELA

Minsk, Belarus

Congreso; International Conference on Physics, Chemistry and Application of Nanostructures ¡§Nanomeeting-2009¡¨; 2009

International Committe on nanomaterials

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 Hƒ{H bond. Cƒ{Pd bonds are formed during adsorption, while the strength of the Pdƒ{H interactions results increased. Pd decorated graphene can act thus as an effective medium respect to H2 abstraction