Impact of Sm³⁺ Ions on Oxygen Vacancy Formation in Ceria Systems.

ABSTRACT: DFT calculations have been employed to investigate the impact of Sm dopant(s) on the structure and stability of periodic CeO₂(111) slab and Ce₁₄₀O₂₈₀ nanoparticle systems. We found that substituting Ce ion(s) with Sm ion(s) in the surface layer yields the most favorable doped configurations in both systems. Further, we evaluated how Sm ion(s) modify the reducibility of the systems-a key process in the catalytic applications of ceria. It has been found that a substantial reduction in oxygen vacancy formation energy occurs due to the presence of Sm ion(s), with values of 1.24 and 0.29 eV for mono- and bi-doped CeO₂(111), respectively, which are considerably lower than 2.43 eV obtained for the pristine ceria slab. As the system changes from slab to

SUBMITTER: Keyhanian M 

PROVIDER: S-EPMC12693117 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature