Au@Pt and Pt@Au nanoalloys in the icosahedral and cuboctahedral structures: Which is more stable?

Akbarzadeh, Hamed; Abbaspour, Mohsen; Mehrjouei, Esmat

doi:10.1016/j.molliq.2017.07.096

Cited by 13 publications

(4 citation statements)

References 68 publications

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“…One can also hypothesize that the incorporation of Pd into Au increasingly changes the lattice parameter, destabilizing the energetic driving force that causes the formation of the icosahedral structure. 40,41 Indeed, the introduction of Pd lowered the surface energy (a previous work 42 calculated the surface energy of Pd(111) is 1220 ergs/cm 2 and for Au(111) is 790 ergs/cm 2 ), which is responsible for the disappearance of sharp and uniform edges. The trend is even more visible in Pd0.25Au0.75 particles.…”

Section: Resultsmentioning

confidence: 95%

Optimization of Pd in Au-Pd nanoparticles for the hydrogenation of alkynes

Foucher

Ngan

Shirman

et al. 2023

Preprint

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Supported Au-Pd nanoparticles are an excellent catalyst for the hydrogenation of alkynes, a crucial step for olefin polymerization. They have better selectivity at a high conversion rate for the hydrogenation of 1-hexyne compared to pure Pd. The size, shape, and composition of the supported catalyst ultimately determine their properties. In this work, a combined scanning transmission electron microscopy (STEM) and density functional theory (DFT) study is used to determine how Pd concentration affects the activity and selectivity of Au-Pd particles for the hydrogenation of acetylene. Atomic resolution microscopy shows the increased probability of Pd-rich islands within particles with increasing Pd concentration. DFT models of the surface concentrations of Pd as monomers, dimers, and trimers allowed insight into the origin of the high activity for ethylene production. Specifically, monomers of Pd were found to be more active than dimers and trimers. This provides insight into why Au1-xPdx particles with low Pd concentration have higher production rates, as Pd monomers are more statistically likely. These combined STEM and DFT results explain the existence of an optimum for Au:Pd ratio, where conversion per gram of Pd is maximized at a concentration of 4 % Pd.

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Section: Resultsmentioning

confidence: 95%

Optimization of Pd in Au-Pd nanoparticles for the hydrogenation of alkynes

Foucher

Ngan

Shirman

et al. 2023

Preprint

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show abstract

“…To be clear, this is not an artifact of microscope focus due to the small depth of field: a through focal series did not make a difference. One can also hypothesize that the incorporation of Pd into Au increasingly changes the lattice parameter, destabilizing the energetic driving force that causes the formation of the icosahedral structure. − The trend is even more visible for Pd 0.25 Au 0.75 particles.…”

Section: Resultsmentioning

confidence: 99%

Influence of Pd Concentration in Au–Pd Nanoparticles for the Hydrogenation of Alkynes

Foucher,

Ngan,

Shirman

et al. 2023

ACS Appl. Nano Mater.

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“…The temperature of the systems was controlled using Nosé–Hoover thermostat with a relaxation time of 0.1 ps. Previous works have also used successfully the same relaxation time for this thermostat . To investigate whether our systems have been achieved the equilibrium and stability, we have drawn the graphs of configurational energy, total energy, and temperature versus the simulation time for the different systems considered in this work and presented in Supporting Information Figures S5–S7.…”

Section: Simulation Detailsmentioning

confidence: 99%

Pt–Co nanocluster in hollow carbon nanospheres

et al. 2018

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Recently, it has been reported that small Pt/Co bimetallic nanoclusters into hollow carbon spheres (HCS) show outstanding catalytic performances in deriving biomass fuels due to the small particle size and the homogeneous alloying. Thus, the knowledge about the thermal evolution and stability of the nanoclusters into the HCS has a great importance. We have simulated the heating process beyond the melting point for the bare and encapsulated Pt/Co clusters into the HCS with the different sizes of 55, 147, and 309. The different thermodynamic and structural properties of the nanoclusters have also been investigated in this work. Our results show that the nanoclusters are more stable into the HCS than the bare clusters. The melting points of the supported clusters are also higher than the unsupported clusters. The confined nanoclusters have also lower excess energy values than the bare clusters which means that the encapsulation of Pt/Co nanoclusters into the HCS is favorable. The structural investigations show that a core-shell structure cannot be observed for the different supported and unsupported clusters and the initial mixed structure of the different nanoclusters remains also at the melting points. To more investigate this claim, the radial chemical distribution function (RCDF) and radial distribution function (RDF) of the bare and encapsulated clusters have also been calculated and discussed. © 2018 Wiley Periodicals, Inc.

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Au@Pt and Pt@Au nanoalloys in the icosahedral and cuboctahedral structures: Which is more stable?

Cited by 13 publications

References 68 publications

Optimization of Pd in Au-Pd nanoparticles for the hydrogenation of alkynes

Optimization of Pd in Au-Pd nanoparticles for the hydrogenation of alkynes

Influence of Pd Concentration in Au–Pd Nanoparticles for the Hydrogenation of Alkynes

Pt–Co nanocluster in hollow carbon nanospheres

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