Composition-dependent morphology of stoichiometric and oxygen deficient PuO2 nanoparticles in the presence of H2O and CO2: A density-functional theory study

Moxon, Samuel; Flitcroft, Joseph M.; Gillie, Lisa J.; Cooke, David J.; Skelton, Jonathan M.; Parker, Stephen C.; Molinari, Marco

doi:10.1016/j.apsusc.2024.160997

Applied Surface Science

2024

DOI: 10.1016/j.apsusc.2024.160997

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Composition-dependent morphology of stoichiometric and oxygen deficient PuO2 nanoparticles in the presence of H2O and CO2: A density-functional theory study

Samuel Moxon,

Joseph M. Flitcroft,

Lisa J. Gillie

et al.

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Strain Effects on the Adsorption of Water on Cerium Dioxide Surfaces and Nanoparticles: A Modeling Outlook

Munir,

Ta,

Smith

et al. 2024

J. Phys. Chem. C

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Nanocrystalline ceria exhibits significant redox activity and oxygen storage capacity. Any factor affecting its morphology can tune such activities. Strain is a promising method for controlling particle morphology, whether as core@shell structures, supported nanoparticles, or nanograins in nanocrystalline ceria. A key challenge is to define routes of controlling strain to enhance the expression of more active morphologies and to maintain their shape during the lifespan of the particle. Here, we demonstrate a computational route to gain insights into the strain effects on particle morphology. We use density functional theory to predict surface composition and particle morphology of strained ceria surfaces, as a function of environmental conditions of temperature and partial pressure of water. We find that adsorbed molecular water is not sufficient to shift stability and as such under all compressive and tensile strains studied, the most stable particle is of octahedral shape, similarly to the unstrained case. When dissociative water is involved at the surfaces of the particle, then the most stable particle morphology changes under high water coverage and tensile strain to cuboidal or truncated cuboidal shapes. This shift in shape is due to strain effects that affect the strength of water adsorption.

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Strain Effects on the Adsorption of Water on Cerium Dioxide Surfaces and Nanoparticles: A Modeling Outlook

Munir,

Ta,

Smith

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

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Composition-dependent morphology of stoichiometric and oxygen deficient PuO2 nanoparticles in the presence of H2O and CO2: A density-functional theory study

Cited by 1 publication

References 53 publications

Strain Effects on the Adsorption of Water on Cerium Dioxide Surfaces and Nanoparticles: A Modeling Outlook

Strain Effects on the Adsorption of Water on Cerium Dioxide Surfaces and Nanoparticles: A Modeling Outlook

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