Hydrogen adsorption on and spillover from Au- and Cu-supported Pt3 and Pd3 clusters: a density functional study.

@article{Santana2012HydrogenAO,
  title={Hydrogen adsorption on and spillover from Au- and Cu-supported Pt3 and Pd3 clusters: a density functional study.},
  author={Juan A. Santana and Notker R{\"o}sch},
  journal={Physical chemistry chemical physics : PCCP},
  year={2012},
  volume={14 46},
  pages={
          16062-9
        }
}
Motivated by the use of electrodes modified at the nanoscale by supported metal species, we studied computationally how the reactivity changes in such a composite system compared to the reactivity of the individual systems, metal clusters and metal surfaces. Specifically, we examined hydrogen adsorption on and hydrogen spillover from Au- and Cu-supported Pt(3) and Pd(3) clusters, using a method based on Density Functional Theory. Two distinctive types of sites were found for the adsorption of… 
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Study of dissociative adsorption of hydrogen under high coverage conditions of adsorbed hydrogen on Pd and Pt nanoislands supported on Au(111) using Density Functional Theory calculations indicates that Au surfaces with Pd or Pt nano islands offer catalytic sites with ΔG ≈ 0 for hydrogen reactions, one key factor for an ideal electrocatalyst for hydrogen reacting.
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References

SHOWING 1-10 OF 55 REFERENCES
Metal-Supported Metal Clusters: A Density Functional Study of Pt3 and Pd3
The geometric, energetic, and electronic properties of metal-supported metal clusters were examined computationally by applying a method based on density functional theory to model systems. To…
Hydrogen adsorption on Pd-containing Au(111) bimetallic surfaces.
TLDR
It is found that before hydrogen adsorption the surface prefers to form Pd monomers over dimers or trimers located in subsurface positions, which is in agreement with experimental observations, but Adsorption of atomic hydrogen reverses this trend, leading to a stabilization of Pd trimers over dimer or monomers all located in the surface layer.
Saturation of Small Supported Metal Clusters by Adsorbed Hydrogen. A Computational Study on Tetrahedral Models of Rh4, Ir4, and Pt4
With density functional calculations, we explored the successive adsorption of hydrogen on tetrahedrally shaped zeolite-supported M4 clusters (M = Rh, Ir, and Pt). Similarly to our earlier results…
Energetics and dynamics of hydrogen adsorption, desorption and migration on a carbon-supported palladium cluster
The functionality of metal-doped carbon materials in catalytic and hydrogen storage applications is governed by the characteristics of their interaction with hydrogen. The dynamics of hydrogen…
A Comparative Study of Hydrogen Spillover on Pd and Pt Decorated MoO3(010) Surfaces from First Principles
Hydrogen chemisorption and diffusion on Pt and Pd decorated MoO3(010) surfaces were examined using periodic density functional methods. The deposition of Pt and Pd on MoO3 was first carefully…
Local reactivity of supported metal clusters: Pdn on Au(1 1 1)
Hydrogen adsorption energies on bimetallic overlayer systems at the solid-vacuum and the solid-liquid interface
Redox behavior of small metal clusters with respect to hydrogen. The effect of the cluster charge from density functional results.
TLDR
Tetrahedral model iridium species [Ir(4)H(n)](q+) of different charge and hydrogen loading were described at the density functional level and effects were confirmed to occur on small clusters of other 4d and 5d transition metals.
H2 dissociation on individual Pd atoms deposited on Cu(111).
TLDR
Results show that single isolated Pd atoms evaporated on Cu(111) significantly increase the reactivity of the otherwise inert pure Cu surface, and predict a dissociative sticking probability for low energy H(2) molecules that is much smaller than the estimated value from scanning tunneling microscopy experiments.
Local reactivity of thin Pd overlayers on Au single crystals
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