The Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling - Archive ouverte HAL
Article Dans Une Revue Journal of Physical Chemistry C Année : 2024

The Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling

Résumé

Achieving fine control over the dispersion of supported platinum nanoparticles (Pt) is a promising avenue to enhance their catalytic activity and selectivity. Experimental observations suggest that exposing ceria-supported Pt nanoparticles to O 2 at 500 °C promote their dispersion into smaller particles and eventually single atoms. The exact role of oxygen in this process is not well understood yet. Past density functional theory studies of ceria-supported Pt have typically narrowed down their scope to single atoms and clusters of a few atoms. Herein we combine several approaches and types of models in a consistent atomistic framework to evaluate the relative stability of ceria-supported Pt as a function of the degree of oxidation of Pt and of the particle size, ranging from single atoms to nanoparticles of 1.5 nm of diameter. We find that the largest nanoparticles remain the thermodynamically most stable species on the lowest energy facet of ceria even under oxidizing conditions, suggesting that stronger adsorption sites are required to stabilize smaller clusters and single atoms and promote oxidative dispersion.

Domaines

Chimie
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Dates et versions

hal-04728588 , version 1 (09-10-2024)

Identifiants

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Agustin Salcedo, Anastassia Alexandrova, David Loffreda, Carine Michel. The Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling. Journal of Physical Chemistry C, 2024, 128 (9), pp.3805-3814. ⟨10.1021/acs.jpcc.4c00355⟩. ⟨hal-04728588⟩
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