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

被引：15

作者：

Ferrante, Francesco ^{[1
]}

Prestianni, Antonio ^{[1
]}

Bertini, Marco ^{[1
]}

Duca, Dario ^{[1
]}

机构：

[1] Univ Studi Palermo, Dipartimento Fis & Chim Emilio Segre, Viale Sci Ed 17, I-90128 Palermo, Italy

来源：

CATALYSTS | 2020年 / 10卷 / 11期

关键词：

hydrogen reaction; supported metal catalysts; hydrogenation elementary events; spillover; DFT; ACETYLENE-ETHYLENE MIXTURES; MOLECULAR-DYNAMICS; SURFACE MECHANISM; HYDROGEN STORAGE; METAL DISPERSION; PD CATALYSTS; ADSORPTION; SPILLOVER; ENERGY;

D O I：

10.3390/catal10111306

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 H-2 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.

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页码：1 / 10

页数：10

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