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

被引：14
|
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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