Migration of zeolite-encapsulated subnanometre platinum clusters <i>via</i> reactive neural network potentials

Heard, Christopher J.; Grajciar, Lukáš; Erlebach, Andreas

doi:10.1039/d4nr00017j

Nanoscale

2024

DOI: 10.1039/d4nr00017j

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Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials

Christopher J. Heard,

Lukáš Grajciar,

Andreas Erlebach

Abstract: The migration of atoms and small clusters is an important process in sub-nanometre scale heterogeneous catalysis, affecting activity, accessibility and deactivation through sintering. Control of migration can be partially achieved...

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Cited by 4 publications

References 46 publications

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Pioneering sustainable energy solutions with rare-earth nanomaterials: Exploring pathways for energy conversion and storage

Mohamed,

Kiong,

Ismail

2024

International Journal of Hydrogen Energy

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Pioneering sustainable energy solutions with rare-earth nanomaterials: Exploring pathways for energy conversion and storage

Mohamed,

Kiong,

Ismail

2024

International Journal of Hydrogen Energy

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Encapsulated Pt-based nanoparticles for catalysis

Li,

Zhang,

Shi

et al. 2024

Progress in Materials Science

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Stability and Dynamics of Zeolite-Confined Gold Nanoclusters

Sonti,

Sun,

Chen

et al. 2024

J. Chem. Theory Comput.

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Nanoengineered metal@zeolite materials have recently emerged as a promising class of catalysts for several industrially relevant reactions. These materials, which consist of small transition metal nanoclusters confined within three-dimensional zeolite pores, are interesting because they show higher stability and better sintering resistance under reaction conditions. While several such hybrid catalysts have been reported experimentally, key questions such as the impact of the zeolite frameworks on the properties of the metal clusters are not well understood. To address such knowledge gaps, in this study, we report a robust and transferable machine learning-based potential (MLP) that is capable of describing the structure, stability, and dynamics of zeolite-confined gold nanoclusters. Specifically, we show that the resulting MLP maintains ab initio accuracy across a range of temperatures (300–1000 K) and can be used to investigate time scales (>10 ns), length scales (ca. 10,000 atoms), and phenomena (e.g., ensemble-averaged stability and diffusivity) that are typically inaccessible using density functional theory (DFT). Taken together, this study represents an important step in enabling the rational theory-guided design of metal@zeolite catalysts.

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Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials

Abstract: The migration of atoms and small clusters is an important process in sub-nanometre scale heterogeneous catalysis, affecting activity, accessibility and deactivation through sintering. Control of migration can be partially achieved...

Cited by 4 publications

References 46 publications

Pioneering sustainable energy solutions with rare-earth nanomaterials: Exploring pathways for energy conversion and storage

Pioneering sustainable energy solutions with rare-earth nanomaterials: Exploring pathways for energy conversion and storage

Encapsulated Pt-based nanoparticles for catalysis

Stability and Dynamics of Zeolite-Confined Gold Nanoclusters

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