Density Functional study of the interactions between dihydrogen and palladium decorated graphene sheet

IGNACIO LÓPEZ CORRAL; ESTEFANÍA GERMÁN; GRACIELA BRIZUELA; MARÍA ALICIA VOLPE

Minsk

Conferencia; International Conference Nanomeeting 2009; 2009

Ministry of Education of Belarus, Belarusian State University of Informatics and Radioelectronics

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.