Analysis of Defects in Ce5O9 through Density Functional Theory

Ce5O9, a non-stoichiometric cerium-based oxide, exhibits unique properties due to its mixed valence behavior and oxygen vacancy formation. In this study, we employ density functional theory (DFT) calculations with a Hubbard U parameter to investigate the point defects in Ce5O9 and their influence on its electronic structure and phase stability. By considering various point defect configurations, including vacancies and antisites, we calculate the formation energies and analyze their impact on the electronic structure of Ce5O9. The stability of different defect configurations is evaluated by comparing their formation energies. Through this analysis, we identify the energetically favorable defect configurations and can also gain insights into the defect concentrations that are likely to occur under specific conditions. Our DFT study of point defects in Ce5O9 enhances our understanding of the material's defect chemistry and its implications for its electronic structure and properties. The insights gained from this study can guide the design and optimization of Ce5O9-based materials for applications in solid oxide fuel cells, catalysis, and oxygen storage. Additionally, it paves the way for further experimental investigations to validate the computational predictions and explore the defect behavior in Ce5O9 more comprehensively.