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RESEARCH PRODUCT
H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations
Marco BertiniAntonio PrestianniFrancesco FerranteDario Ducasubject
Materials sciencespilloverhydrogen reactionchemistry.chemical_elementsupported metal catalysts02 engineering and technology010402 general chemistryKinetic energylcsh:Chemical technology01 natural sciencesDFTCatalysislaw.inventionlcsh:ChemistryMolecular dynamicsHydrogen storagelawCluster (physics)lcsh:TP1-1185Physical and Theoretical Chemistryhydrogenation elementary eventsGraphene021001 nanoscience & nanotechnology0104 chemical scienceschemistrylcsh:QD1-999Chemical physicsDensity functional theoryHydrogen spillover0210 nano-technologyPalladiumdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-11-12 | Catalysts |