Pd decorated graphene sheet

DFT STUDY OF THE INTERACTION BETWEEN Hz AND Pd-DECORATED GRAPHENE SHEET 

Departamento de Fisica, Universidad Nacional del Sur Av. Alem 1253 (8000) Bahia Blanca, Argentina 

The interaction between H2 and a Pd-decorated graphene sheet was studied using a first-principles density-functional theory method. Different H2-Pd systems and adsorption sites were considered, resulting in the most favorable 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 interaction increased. Pd-decorated graphene can act thus as an effective medium with respect to H2 abstraction. 

The objective of the present work is to study the interaction between Hz and a Pd-decorated monolayer of graphene by means of density functional theory (DFT) calculations. First, we investigated the preferential adsorption geometry for molecular and dissociative versions, and then we revise the evolution of the chemical bonds during the adsorption process. 

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