Pt<sub>3</sub>MeAu (Me = Ni, Cu) Fuel Cell Nanocatalyst Growth, Shapes, and Efficiency: A Molecular Dynamics Simulation Approach

Brault, Pascal; Coutanceau, Christophe; Caillard, Amaël; Baranton, Stève

doi:10.1021/acs.jpcc.9b06476

Cited by 6 publications

(5 citation statements)

References 59 publications

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“…Hence, the conformal Au alloyed layers on the Pd NWs can protect the Pd cores from oxidation and dissolution. On the other hands, the well-known Au segregation process during the potential cycling drives Au to mask the low-coordinated sites in the Pt atomic arrangement, thus mending the vulnerable defective sites on the Pt surface and raising the Pt oxidation potential against dissolution. , As a result, a successful protection of Pd cores and Pt shells has been achieved by atomic PdAu interlayers in the Pd/PdAu/Pt nanostructures during the long-term ORR durability tests.…”

Section: Resultsmentioning

confidence: 99%

Atomic PdAu Interlayer Sandwiched into Pd/Pt Core/Shell Nanowires Achieves Superstable Oxygen Reduction Catalysis

et al. 2020

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Rationally designing the core/shell architecture of Pt-based electrocatalysts has been demonstrated as an effective way to induce a surface strain effect for promoting the sluggish kinetics of the oxygen reduction reaction (ORR) at the cathode of fuel cells. However, unstable core dissolution and structural collapse usually occur in Pt-based core/shell catalysts during the long-term cycling operation, greatly impacting actual fuel cell applications. Impeding the dissolution of cores beneath the Pt shells is the key to enhancing the catalytic stability of materials. Herein, a method for sandwiching atomic PdAu interlayers into one-dimensional (1D) Pd/Pt core/shell nanowires (NWs) is developed to greatly boost the catalytic stability of subnanometer Pt shells for ORR. The Pd/PdAu/Pt core/shell/shell NWs display only 7.80% degradation of ORR mass activity over 80 000 potential cycles with no dissolution of Pd cores and good preservation of the holistic sandwich core/shell nanostructures. This is a significant improvement of electrocatalytic stability compared with the Pd/Pt core/shell NWs, which deformed and inactivated over 80 000 potential cycles. The density functional theory (DFT) calculations further demonstrate that the electron-transfer bridge Pd and electron reservoir Au, serving in the PdAu atomic interlayer, both guarantee the preservation of the high electroactivity of surface Pt sites during the long-term ORR stability test. In addition, the Pd/PdAu/Pt NWs show a 1.7-fold higher mass activity (MA) for ORR than the conventional Pd/Pt NWs. The enhanced activity can be attributed to the strong interaction between PdAu interlayers and subnanometer-Pt shells, which suppresses the competitive Pd-4d bands and boosts the surface Pt-5d bands toward the Fermi level for higher electroactivity, proved from DFT.

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Section: Resultsmentioning

confidence: 99%

Atomic PdAu Interlayer Sandwiched into Pd/Pt Core/Shell Nanowires Achieves Superstable Oxygen Reduction Catalysis

et al. 2020

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“…The high cost and insufficient stability of PGM-based electrocatalysts are major obstacles to commercial applications [127][128][129]. To address these issues, researchers have focused on developing alternative electrocatalysts that are inexpensive, stable, and active, using minimal amounts of PGMs combined with non-noble metals like Cu, Ni, and Fe [130][131][132][133][134]. Among these, Cu-based electrocatalysts show promise due to their low cost, high specific surface area, good electrocatalytic activity, and high durability [135,136].…”

Section: Oxygen Reduction Reaction (Orr)mentioning

confidence: 99%

Recent Advances of PtCu Alloy in Electrocatalysis: Innovations and Applications

Shen,

Tang,

Shen

2024

Catalysts

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Developing highly active and durable platinum-based catalysts is crucial for electrochemical renewable energy conversion technologies but the limited supply and high cost of platinum have hindered their widespread implementation. The incorporation of non-noble metals, particularly copper, into Pt catalysts has been demonstrated as an effective solution to reduce Pt consumption while further promoting their performance, making them promising for various electrocatalytic reactions. This review summarizes the latest advances in PtCu-based alloy catalysts over the past several years from both synthetic and applied perspectives. In the synthesis section, the selection of support and reagents, synthesis routes, as well as post-treatment methods at high temperatures are reviewed. The application section focuses not only on newly proposed electrochemical reactions such as nitrogen-related reactions and O2 reduction but also extends to device-level applications. The discussion in this review aims to provide further insights and guidance for the development of PtCu electrocatalysts for practical applications.

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“…To this end, many synthesis techniques such as plasma sputtering deposition have been investigated, including conventional magnetron, high-power impulse magnetron sputtering, and magnetron gas aggregation source depositions [4][5][6][7]. Since these deposition processes are of atomic nature, the description and insights into targeted growth processes to improve NP morphology, structure, and properties can successfully be explored using atomistic simulations, especially molecular dynamics [8][9][10][11][12][13][14][15][16]. Both growth in inert and reactive plasma environments has, thus, been shown feasible.…”

Section: Introductionmentioning

confidence: 99%

Multiscale Molecular Dynamics Simulations of Fuel Cell Nanocatalyst Plasma Sputtering Growth and Deposition

Brault

2020

Energies

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Molecular dynamics simulations (MDs) are carried out for predicting platinum Proton Exchange Membrane (PEM) fuel cell nanocatalyst growth on a model carbon electrode. The aim is to provide a one-shot simulation of the entire multistep process of deposition in the context of plasma sputtering, from sputtering of the target catalyst/transport to the electrode substrate/deposition on the porous electrode. The plasma processing reactor is reduced to nanoscale dimensions for tractable MDs using scale reduction of the plasma phase and requesting identical collision numbers in experiments and the simulation box. The present simulations reproduce the role of plasma pressure for the plasma phase growth of nanocatalysts (here, platinum).

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Pt₃MeAu (Me = Ni, Cu) Fuel Cell Nanocatalyst Growth, Shapes, and Efficiency: A Molecular Dynamics Simulation Approach

Cited by 6 publications

References 59 publications

Atomic PdAu Interlayer Sandwiched into Pd/Pt Core/Shell Nanowires Achieves Superstable Oxygen Reduction Catalysis

Atomic PdAu Interlayer Sandwiched into Pd/Pt Core/Shell Nanowires Achieves Superstable Oxygen Reduction Catalysis

Recent Advances of PtCu Alloy in Electrocatalysis: Innovations and Applications

Multiscale Molecular Dynamics Simulations of Fuel Cell Nanocatalyst Plasma Sputtering Growth and Deposition

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Pt3MeAu (Me = Ni, Cu) Fuel Cell Nanocatalyst Growth, Shapes, and Efficiency: A Molecular Dynamics Simulation Approach

Cited by 6 publications

References 59 publications

Atomic PdAu Interlayer Sandwiched into Pd/Pt Core/Shell Nanowires Achieves Superstable Oxygen Reduction Catalysis

Atomic PdAu Interlayer Sandwiched into Pd/Pt Core/Shell Nanowires Achieves Superstable Oxygen Reduction Catalysis

Recent Advances of PtCu Alloy in Electrocatalysis: Innovations and Applications

Multiscale Molecular Dynamics Simulations of Fuel Cell Nanocatalyst Plasma Sputtering Growth and Deposition

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Pt₃MeAu (Me = Ni, Cu) Fuel Cell Nanocatalyst Growth, Shapes, and Efficiency: A Molecular Dynamics Simulation Approach