Formation of Ag2, Au2 and AgAu particles on MgO(100): DFT study on the role of support-induced charge transfer in metal–metal interactions

Fuente, Silvia A.; Belelli, Patricia Gabriela; Branda, María Marta; Ferullo, Ricardo; Castellani, Norberto J.

doi:10.1016/j.apsusc.2009.04.004

Cited by 10 publications

(7 citation statements)

References 32 publications

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“…The defective oxygen sites on the MgO surface affect the deposition of metal nanoparticles or clusters and, in turn, control the properties of the resultant catalysts. [361][362][363][364] For example, oxygen vacancies in the (100) facet of MgO anchored and activated single Pd atoms via an electron transfer between the metal and support. 362 The Pd 1 /MgO sample effectively catalysed the cyclotrimerisation of acetylene to benzene even at room temperature.…”

Section: Mgo-supported Gold Nanoparticles/clustersmentioning

confidence: 99%

Morphology-dependent nanocatalysts: Rod-shaped oxides

2014

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Nanocatalysts are characterised by the unique nanoscale properties that originate from their highly reduced dimensions. Extensive studies over the past few decades have demonstrated that the size and shape of a catalyst particle on the nanometre scale profoundly affect its reaction performance. In particular, controlling the catalyst particle morphology allows a selective exposure of a larger fraction of the reactive facets on which the active sites can be enriched and tuned. This desirable surface coordination of catalytically active atoms or domains substantially improves catalytic activity, selectivity, and stability. This phenomenon is called morphology-dependent nanocatalysts: catalyst particles with anisotropic morphologies on the nanometre scale greatly affect the reaction performance by selectively exposing the desired facets. In this review, we highlight important progress in morphology-dependent nanocatalysts based on the use of rod-shaped metal oxides with characteristic redox and acid-base features. The correlation between the catalytic properties and the exposed facets verifies the chemical nature of the morphology effect. Moreover, we provide an overview of the interactions between the rod-shaped oxides and the metal nanoparticles in metal-oxide catalyst systems, involving crystal-facet-selective deposition of metal particles onto different crystal facets in the oxide supports. A fundamental understanding of active sites in morphologically tuneable oxides enclosed by the desired reactive facets is expected to direct the development of highly efficient nanocatalysts.

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Section: Mgo-supported Gold Nanoparticles/clustersmentioning

confidence: 99%

Morphology-dependent nanocatalysts: Rod-shaped oxides

2014

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“…Therefore, the Au + surface supports the generation and stabilization of Ag 2 and Ag 3 clusters in the present case. A comparable binding energy of Ag–Ag and Ag–Au may also be a factor for the long-term stability of fluorescent Ag 2 clusters on the Au I surface with partial charge transfer . The core–shell particle is further stabilized by GSH in solution.…”

Section: Resultsmentioning

confidence: 99%

Synthesis of Highly Fluorescent Silver Clusters on Gold(I) Surface

Ganguly¹,

Pal²,

Negishi

et al. 2013

Langmuir

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Evolution of fluorescence from a giant core-shell particle is new and synergistic, which requires both gold and silver ions in an appropriate ratio in glutathione (GSH) solution. The formation of highly fluorescent Ag(2)/Ag(3) clusters on the surface of Au(I) assembly results in giant Au(I)(core)-Ag(0)(shell) water-soluble microparticles (~500 nm). Here, Au(I) acts as the template for the generation of fluorescent Ag clusters. The presence of gold under the synthetic strategy is selective, and no other metal supports such synergistic evolution. The core-shell particle exhibits stable and static emission (emission maximum, 565 nm; quantum yield, 4.6%; and stroke shift, 179 nm) with an average lifetime of ~25 ns. The drift of electron density by the Au(I) core presumably enhances the fluorescence. The positively charged core offers unprecedented long-term stability to the microparticles in aqueous GSH solution.

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“…While all DFT models in this work and previous work 120−122 agree that the lowest energy structure of a coinage metal dimer is in the vertical position on top of the O atom (i.e., OV in Figure 1b), there have been large noted discrepancies in the strength of this binding relative to different configurations. 122 For the same set of DFT models as the metal−metal interactions, we have assessed the performance for metal−support interactions (i.e., the binding energy of various dimer configurations) in Figure 2b. Notably, we observe a wider range of errors in metal−support interactions, starting from as small as 36 meV to as high as have compared a large set of dispersion corrections (in Figure 2c) to the PBE functional and found that TS/HI was the best performing across all 8 dimer configurations (i.e., binding sites).…”

Section: Dispersion Corrections (Discussed In Ref 117)mentioning

confidence: 99%

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters

Shi,

Wales,

Michaelides

et al. 2024

J. Chem. Theory Comput.

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Formation of Ag2, Au2 and AgAu particles on MgO(100): DFT study on the role of support-induced charge transfer in metal–metal interactions

Cited by 10 publications

References 32 publications

Morphology-dependent nanocatalysts: Rod-shaped oxides

Morphology-dependent nanocatalysts: Rod-shaped oxides

Synthesis of Highly Fluorescent Silver Clusters on Gold(I) Surface

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters

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