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Article

H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations

Dipartimento di Fisica e Chimica “Emilio Segrè”, Università degli Studi di Palermo, Viale delle Scienze Ed. 17, 90128 Palermo, Italy
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Catalysts 2020, 10(11), 1306; https://doi.org/10.3390/catal10111306
Received: 19 October 2020 / Revised: 4 November 2020 / Accepted: 10 November 2020 / Published: 12 November 2020
(This article belongs to the Special Issue Computational Chemistry and Catalysis: Prediction and Design)
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. View Full-Text
Keywords: hydrogen reaction; supported metal catalysts; hydrogenation elementary events; spillover; DFT hydrogen reaction; supported metal catalysts; hydrogenation elementary events; spillover; DFT
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MDPI and ACS Style

Ferrante, F.; Prestianni, A.; Bertini, M.; Duca, D. H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations. Catalysts 2020, 10, 1306. https://doi.org/10.3390/catal10111306

AMA Style

Ferrante F, Prestianni A, Bertini M, Duca D. H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations. Catalysts. 2020; 10(11):1306. https://doi.org/10.3390/catal10111306

Chicago/Turabian Style

Ferrante, Francesco; Prestianni, Antonio; Bertini, Marco; Duca, Dario. 2020. "H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations" Catalysts 10, no. 11: 1306. https://doi.org/10.3390/catal10111306

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