Contrasting motif preferences of platinum and gold nanoclusters between 55 and 309 atoms

Lambie, Stephanie; Weal, Geoffrey R.; Blackmore, Caroline E.; Palmer, Richard E.; Garden, Anna L.

doi:10.1039/c9na00122k

Cited by 23 publications

(37 citation statements)

References 71 publications

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“…Further, theoretically Ih, MDh, and FCC-polyhedra are the most favourable morphology for sizes between 1-3 nm both for "magic" and "non-magic" sizes [41][42][43][44] , in good agreement with experiments. 39,43,45,46 Among the many formation processes enabling the making of metallic nanocatalysts, we consider the annealing of a liquid droplet, the atom-by-atom growth from a small seed, and the coalescence of two Cu-NPs. We simulate these formation processes by means of Molecular Dynamics and model the interatomic interactions with a Rosato-Guillope-Legrand potential with parameters for Cu taken from the literature 47 .…”

Section: Modelling the Formation Processsupporting

confidence: 77%

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Born to be different: the formation process of Cu nanoparticles tunes the size trend of the activity for CO₂ to CH₄ conversion

2021

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Section: Modelling the Formation Processsupporting

confidence: 77%

“…In agreement with previous study, we observe a structural crossover with size. [41][42][43][44] At small ones, the Ih archetype and its defected counterpart are more likely to be observed. They represent the majority of all structures but for the case of growths started from a truncated Octahedron.…”

Section: Formation Process and Np Structurementioning

confidence: 99%

Born to be different: the formation process of Cu nanoparticles tunes the size trend of the activity for CO₂ to CH₄ conversion

2021

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“…In a second test, the force field's performance for smaller particles is explored. To this end, we reproduce a recently published DFT study on the formation energy of Pt clusters by Lambie et al with our force field. The results are shown and discussed in more detail in Figure S1 (Supporting Information).…”

Section: Resultsmentioning

confidence: 99%

Simulations of the Oxidation and Degradation of Platinum Electrocatalysts

Kirchhoff

Braunwarth

Jung

et al. 2019

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Improved understanding of the fundamental processes leading to degradation of platinum nanoparticle electrocatalysts is essential to the continued advancement of their catalytic activity and stability. To this end, the oxidation of platinum nanoparticles is simulated using a ReaxFF reactive force field within a grand-canonical Monte Carlo scheme. 2-4 nm cuboctahedral particles serve as model systems, for which electrochemical potential-dependent phase diagrams are constructed from the thermodynamically most stable oxide structures, including solvation and thermochemical contributions. Calculations in this study suggest that surface oxide structures should become thermodynamically stable at voltages around 0.80-0.85 V versus standard hydrogen electrode, which corresponds to typical fuel cell operating conditions. The potential presence of a surface oxide during catalysis is usually not accounted for in theoretical studies of Pt electrocatalysts. Beyond 1.1 V, fragmentation of the catalyst particles into [Pt 6 O 8 ] 4− clusters is observed. Density functional theory calculations confirm that [Pt 6 O 8 ] 4− is indeed stable and hydrophilic. These results suggest that the formation of [Pt 6 O 8 ] 4− may play an important role in platinum catalyst degradation as well as the electromotoric transport of Pt 2+/4+ ions in fuel cells.

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“…There, the stability of octahedral, cubic, dodecahedral, cuboctahedral and spherical nanoparticles with sizes ranging between 1 and 10 nm has been tested, resulting in the stability sequence: cuboctahedron > octahedron > sphere > dodecahedron > cube. In addition, the formation energy of Pt clusters has been compared to corresponding DFT calculations [37], showing good agreement for the particle's size range studied here.…”

Section: Nanoparticle System Setupmentioning

confidence: 61%

Exploring the Structure–Activity Relationship on Platinum Nanoparticles

2020

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The design of active and stable Pt-based nanoscale electrocatalysts for the oxygen reduction reaction (ORR) plays the central role in ameliorating the efficiency of proton exchange membrane fuel-cells towards future energy applications. On that front, theoretical studies have contributed significantly to this research area by gaining deeper insights and understanding of the ongoing processes. In this work, we present an approach capable of characterizing differently-shaped platinum nanoparticles undergoing thermally-and adsorbate-induced restructuring of the surface. Further, by performing ReaxFF-Grand Canonical Molecular Dynamics simulations we explored the water formation on these roughened ("realistic") nanoparticles in a H 2 /O 2 environment. Taking into consideration the coverage of oxygen-containing intermediates and occurring surface roughening the nanoparticles' activities were explored. Hereby, we succeeded in locally resolving the water formation on the nanoparticles' surfaces, allowing an allocation of the active sites for H 2 O production. We observed that exposed, low-coordinated sites as well as pit-shaped sites originating from roughening of vertices and edges are most active towards H 2 O formation.

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Contrasting motif preferences of platinum and gold nanoclusters between 55 and 309 atoms

Abstract: Au and Pt nanoclusters show starkly different motif dominance as a function of size, as revealed by both experiment and theory.

Cited by 23 publications

References 71 publications

Born to be different: the formation process of Cu nanoparticles tunes the size trend of the activity for CO₂ to CH₄ conversion

Born to be different: the formation process of Cu nanoparticles tunes the size trend of the activity for CO₂ to CH₄ conversion

Simulations of the Oxidation and Degradation of Platinum Electrocatalysts

Exploring the Structure–Activity Relationship on Platinum Nanoparticles

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Contrasting motif preferences of platinum and gold nanoclusters between 55 and 309 atoms

Abstract: Au and Pt nanoclusters show starkly different motif dominance as a function of size, as revealed by both experiment and theory.

Cited by 23 publications

References 71 publications

Born to be different: the formation process of Cu nanoparticles tunes the size trend of the activity for CO2 to CH4 conversion

Born to be different: the formation process of Cu nanoparticles tunes the size trend of the activity for CO2 to CH4 conversion

Simulations of the Oxidation and Degradation of Platinum Electrocatalysts

Exploring the Structure–Activity Relationship on Platinum Nanoparticles

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Product

Resources

About

Born to be different: the formation process of Cu nanoparticles tunes the size trend of the activity for CO₂ to CH₄ conversion

Born to be different: the formation process of Cu nanoparticles tunes the size trend of the activity for CO₂ to CH₄ conversion