Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects

• DOI: 10.1039/c4ta02449d
• Publication Date: 2014-06-13T08:55:43Z
• Authors: Danny E. P. Vanpo...; Patrick Bultinck; Stefaan Cottenier; Veronique Van Spe...; Isabel Van Driessche
• Keywords: Condensed Matter - Materials Science; CO OXIDATION; Condensed Matter - Superconductivity; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; ELECTRICAL-PROPERTIES; 02 engineering and technology; Computational Physics (physics.comp-ph); AUGMENTED-WAVE METHOD; THERMAL-EXPANSION COEFFICIENT; IONIC-CONDUCTIVITY; Superconductivity (cond-mat.supr-con); Physics and Astronomy; X-RAY-DIFFRACTION; EARTH-DOPED CERIA; OXYGEN VACANCIES; 0210 nano-technology; Physics - Computational Physics; BUFFER LAYERS; SOLID-OXIDE FUEL

Doping of ceria allows one to tune the mechanical and chemical properties of ceria at will, though the induced vacancies often contribute to the leading term of these modifications.