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

ABSTRACT: 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 wate

SUBMITTER: Munir S 

PROVIDER: S-EPMC11533200 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature