Revealing the Non-Arrhenius Migration of Oxygen Vacancies at the CeO₂(111) Surface.

ABSTRACT: Ceria (CeO₂) is renowned for its exceptional oxygen storage capacity, which makes it highly valuable in various applications. Central to its functionality is the migration of oxygen vacancies (V_O's). While previous studies have extensively examined the distribution of V_O's and Ce³⁺ polarons, their kinetic behaviors and interactions, especially in the presence of multiple vacancies, are not yet fully understood. In this study, we employ density functional theory (DFT), ab initio molecular dynamics (AIMD) simulations, and machine-learning methods to investigate these phenomena. Our findings reveal a nonmonotonic temperature dependence of the migration rate of V_O's at the CeO₂(111) surface. Our theoretical model further demonst

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC12010425 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature