2011
DOI: 10.1134/s1995078011060048
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Activation of oxygen on palladium nanocluster

Abstract: A simulation of oxygen adsorption on a palladium nanocluster has been performed using density functional theory. It has been demonstrated that the formation of Pd 8 O 2 complexes occurs according to the dissociation mechanism. The most probable centers of oxygen activation are atoms of metal with excess Pd δ-electron density. The possibility of identifying the oxygen coordination type on a Pd 8 cluster using the IR spectra is discussed.

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Cited by 8 publications
(2 citation statements)
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“…98 This catalyst having smaller nanoparticles than traditional catalysts of gold particles (*16 ± 19 nm) is structurally stable, environmentally safe and has a higher hydrogen after-burning coefficient. 108,109 As the number of atoms in the cluster decreases, the distance between the energy levels increases and the catalytic activity of nanoclusters sharply grows. Taking account of the temperature range of a catalytic reaction, it is possible to determine the optimal size of the clusters (for clusters comprising from 300 to 1000 atoms, it is 1.5 to 7.5 nm).…”
Section: V1 Fragmentation Of Cluster Catalystsmentioning
confidence: 99%
“…98 This catalyst having smaller nanoparticles than traditional catalysts of gold particles (*16 ± 19 nm) is structurally stable, environmentally safe and has a higher hydrogen after-burning coefficient. 108,109 As the number of atoms in the cluster decreases, the distance between the energy levels increases and the catalytic activity of nanoclusters sharply grows. Taking account of the temperature range of a catalytic reaction, it is possible to determine the optimal size of the clusters (for clusters comprising from 300 to 1000 atoms, it is 1.5 to 7.5 nm).…”
Section: V1 Fragmentation Of Cluster Catalystsmentioning
confidence: 99%
“…Typical supported catalysts are quite complex and difficult to characterize in detail, and an important research thrust uses model catalysts to simplify the problem and allow important properties to be varied and measured in detail, to extract mechanistic insight. Among other approaches to tuning catalyst properties, using bi-or tri-metallic combinations [7,[19][20][21][22], or varying the size of the catalytic metal particles are common [2,[23][24][25][26][27][28]. Understanding the effects of particle size is complicated by the fact that there is typically a broad distribution of sizes present, and it is generally not possible to vary size independently, without also changing other properties such as metal loading or support structure.…”
Section: Introductionmentioning
confidence: 99%