H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations
Francesco Ferrante, Antonio Prestianni, Marco Bertini, Dario Duca
Abstract
Molecular dynamics simulations based on density functional theory were employed to investigate the fate of a hydrogen molecule shot with different kinetic energy toward a hydrogenated palladium cluster anchored on the vacant site of a defective graphene sheet. Hits resulting in H2 adsorption occur until the cluster is fully saturated. The influence of H content over Pd with respect to atomic hydrogen spillover onto graphene was investigated. Calculated energy barriers of ca. 1.6 eV for H-spillover suggest that the investigated Pd/graphene system is a good candidate for hydrogen storage.
Topics & Concepts
GraphenePalladiumDensity functional theoryMaterials scienceCluster (spacecraft)Molecular dynamicsChemical physicsHydrogenKinetic energyComputational chemistryNanotechnologyChemistryCatalysisPhysicsOrganic chemistryComputer scienceQuantum mechanicsProgramming languageGraphene research and applicationsAmmonia Synthesis and Nitrogen ReductionHydrogen Storage and Materials