Ab initio calculation of oxygen vacancies migration and polaron hopping in CeO2 nanoparticles
Title: Ab initio calculation of oxygen vacancies migration and polaron hopping in CeO2 nanoparticles
SNIC Project: SNIC 2020/13-118
Project Type: SNIC Small Compute
Principal Investigator: Anastasiia Kholtobina <anastask@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2021-01-04 – 2022-02-01
Classification: 10304
Keywords:

Abstract

The dynamic behaviors of oxygen vacancies and polarons in ceria bulk and at surfaces are not completelly understood. This problem is especially interesting for further investigations at elevated temperatures since the application of ceria can be the most promising in such conditions. In the framework of this project, the models of Ceria bulk and (111) CeO2 surface with oxygen vacancy and 2 Ce 3+ polarons will be calculated using DFT based methods, including ab initio molecular dymamics (AIMD). In particular, the surface energies at temperatures, which are close to experimental ones will be estimated. In addition, the maps of polaron hopping and oxygen vacancy migration at increased temperatures will be created using AIMD approach.