How to design models for ceria nanoparticles: Challenges and strategies for describing nanostructured reducible oxides

Abstract Cerium dioxide (ceria) is a versatile reducible oxide with a wide range of applications in catalysis. Nanostructured forms of ceria are used as noninert support materials for active metals and often participate directly in catalytic processes. The challenge of modeling ceria nanoparticles combines the complexity of nanostructured materials with the difficult description of strongly correlated Ce 4f electrons of reduced ceria. In this chapter, we introduce the reader to such challenges and describe the methods and tools used to design and optimize models of nanostructured ceria. Recent applications of these methods are reviewed, with a special focus on interdisciplinary studies combining theoretical modeling and experiments.