Triangular Palladium Cluster from Activation of the Si–Si Bond in a Disilane with Phosphine Pendants

2021 ◽  
Author(s):  
Ryosuke Usui ◽  
Yusuke Sunada
Keyword(s):  
Palladium Cluster

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

Catalysts ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1306
Author(s):  
Francesco Ferrante ◽  
Antonio Prestianni ◽  
Marco Bertini ◽  
Dario Duca
Keyword(s):  
Atomic Hydrogen ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Md Simulations ◽  
Vacant Site ◽  
Functional Theory ◽  
H2 Adsorption ◽  
Palladium Cluster ◽  
Supported Palladium ◽  
Dynamics Simulations

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.

First principles study of small palladium cluster growth and isomerization

2007 ◽  
Vol 107 (7) ◽  
pp. 1632-1641 ◽  
Author(s):  
Chen Luo ◽  
Chenggang Zhou ◽  
Jinping Wu ◽  
T. J. Dhilip Kumar ◽  
Naduvalath Balakrishnan ◽  
...  
Keyword(s):  
First Principles ◽  
Cluster Growth ◽  
Palladium Cluster ◽  
First Principles Study
Sign in / Sign up

Export Citation Format

Share Document