Peculiar distribution of Pd on Au nanoclusters: First-principles studies

Abstract

Through systematic density-functional calculations, we found that Pd atoms in Au nanoclusters may only take ͑111͒ facets while leaving ͑001͒ facets with pure Au. This is promoted by the tendency that Pd prefers to form bonds with Au rather than Pd. The segregation from the ͑001͒ facet to the ͑111͒ facet appears to occur easily. The local activity of Pd is somewhat dependent on the size of cluster and on the site of substitution. The peculiar distribution pattern of the active constituent should strongly alter the chemical properties of bimetallic nanoclusters toward catalyzing reactions.

Structural, electronic and magnetic properties of small gold clusters with a copper impurity

“…The distinctive properties of these bimetallic clusters, which originate from their electronic structures, give rise to different catalytic behaviors (e.g., selectivity) from those of the monometallic clusters and indicate that the impurity atoms can strongly influence geometric, electronic and bonding properties of mixed clusters [6,7]. The exploration of the structures of these bimetallic clusters may help to understand the catalytic activities of bimetallic catalysts and the interactions of the dopant metal with the cluster.…”

“…Apart from pure gold clusters, the gold clusters doped with 3d-transition metals have been actively pursued to tailor the structural, electronic, magnetic, optical and chemical properties for potential applications in materials science, solid-state chemistry, microelectronics, biology and nanotechnology [6,7]. The distinctive properties of these bimetallic clusters, which originate from their electronic structures, give rise to different catalytic behaviors (e.g., selectivity) from those of the monometallic clusters and indicate that the impurity atoms can strongly influence geometric, electronic and bonding properties of mixed clusters [6,7].…”

Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of Au n M (M = Al and Si, n = 1–9) clusters: comparison with pure gold clusters

“…different atoms has been expected to open up possible routes to clarify bonding characteristics between consistent atoms [20][21][22][23][24]. The effects of isoelectronic substitution on the electronic and structural properties of gold cluster anions: Au n M − (M 0 Ag, Cu, n08-11) have been investigated in the critical size range of the 2D → 3D structural transition by Wang et al [25].…”

Calculation of the vibration properties of the Pd/Au (111) ordered surface alloy in its stable domain

“…One of the most important metals for industrial applications, and also for fundamental studies, is palladium because of its high catalytic activity towards many chemical reactions (in vacuum and in solution), and its ability to absorb hydrogen [4][5][6][7]. Recently, a great deal of attention has been focused on the physics and chemistry of palladium deposited on different metal surfaces in the form of bimetallic surfaces, owing to the significant differences in the electronic and chemical properties of Pd at surfaces from Pd in the bulk [8][9][10]. Among such bimetallic systems, Pd-Au has received considerable attention because of its use for a number of catalytic reactions, as for example CO oxidation, cyclotrimerization of acetylene, synthesis of vinyl acetate monomer, selective oxidation, and many other applications such as hydrogen fuel cells and pollution control systems [11][12][13][14].…”