Tunable formaldehyde sensing properties of palladium cluster decorated graphene

The adsorption strength of formaldehyde gas molecule and sensing response property on palladium cluster decorated graphene can be tuned by controlling the cluster size.

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

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.

On the ligand-free palladium cluster catalysed Suzuki–Miyaura reaction

DFT explains the activity of three- and four-atom palladium clusters for Suzuki–Miyaura coupling of bromobenzene and phenylboronic acid.

Density functional theory study of palladium cluster adsorption on a graphene support

The geometric, thermodynamic and electronic properties of Pd–graphene nanocomposites are comprehensively studied through quantum mechanical methods.

The Geometry of Higher-Dimensional Multi-Shell Clusters With Common Center and Different Centers

In this article, it is shown that the dimension of a metal skeleton of giant palladium cluster, containing 561 atoms in five shells, is 8. The claims of some authors that the palladium cluster in this case is an E8 lattice are groundless. The internal geometry of multi-shell metal clusters with ligands and core was investigated. It is proved that the multi-shell clusters with common center and different centers have a higher dimension. Clusters with ligands and a structural unit octahedron exist with different metals in the core. A spatial image of the cobalt tetra-anion cluster is presented. It is proved that its dimension is 5. It is considered homo-element metal cycles with ligands. For example, a spatial image of the three nuclear carbonyls of ruthenium and osmium it is build. It was proved that the ligands in the three nuclear carbonyls of ruthenium and osmium do not form a ligand polyhedron, as was previously assumed. The construction of cluster in this case can be divided into two polytopes dimension of 4.