Open AccessJournal Article
Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles - art. no. 115108
Natalia V. Skorodumova,Rajeev Ahuja,Sergey Simak,Igor A. Abrikosov,Börje Johansson,Bengt I. Lundqvist +5 more
Reads0
Chats0
TLDR
In this article, the first principles of electronic structure calculations of cerium oxide in two forms, CeO2 and Ce2O3, are presented, where the 4f state of Ce is treated as a part of the inner core in CeO3 and as a valence-band-like state in C2O2.Abstract:
First-principles electronic structure calculations of cerium oxide in two forms, CeO2 and Ce2O3, are Presented. The 4f state of Ce is treated as a part of the inner core in Ce2O3 and as a valence-band-like state in CeO2,. The calculated ground-state and mread more
Citations
More filters
Journal ArticleDOI
Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
TL;DR: In this article, structural and electronic properties and energetic quantities related to the formation of oxygen defects at transition metal (TM) and rare earth (RE) oxide surfaces, neutral oxygen vacancies in particular, play a major role in a variety of technological applications.
Journal ArticleDOI
Nanostructured ceria-based materials: synthesis, properties, and applications
Chunwen Sun,Hong Li,Liquan Chen +2 more
TL;DR: In this article, the authors present the recent technological and theoretical advances related to the CeO2-based nanomaterials, with a focus on the synthesis from one dimensional to mesoporous ceria as well as the properties from defect chemistry to nano-size effects.
Journal ArticleDOI
The electronic structure of oxygen vacancy defects at the low index surfaces of ceria
TL;DR: In this paper, the geometry and electronic structure of reduced ceria surfaces with oxygen vacancies were examined using first principles density functional theory (DFT), with the inclusion of on site electronic correlations, and it was shown that the (1, 1, 0) surface has the lowest vacancy formation energy.
Journal ArticleDOI
Quantum origin of the oxygen storage capability of ceria.
Natalia V. Skorodumova,S. I. Simak,Bengt I. Lundqvist,Igor A. Abrikosov,Börje Johansson,Börje Johansson +5 more
TL;DR: The reversible CeO2-Ce2O3 reduction transition associated with oxygen-vacancy formation and migration is shown to be directly coupled with the quantum process of electron localization.
Journal ArticleDOI
Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria
TL;DR: In this article, periodic density functional theory (DFT) calculations of bulk ceria and its low index surfaces (1, 1/1), (1/1/0), and (1 /0/0) were presented.
Related Papers (5)
Electronic states and magnetic structure at the Co$_{3}$O$_{4}$ (110) surface: a first principles study
Jia Chen,Annabella Selloni +1 more