Design of CeO2 Nanostructures with Enhanced Catalytic Properties

CeO2 is an important material that finds application in catalysis (gas treatment, oxidative coupling and water-gas shift), energy generation (solid oxide fuel cells), and recently as an important enzymemimetic agent in biomedicine.
This project sought to understand the control of morphology on nanostructured materials, which ultimately determines the performance of the materials. As modelling techniques can provide valuable atomistic insights and complementary data to experiments, simulated synthesis was performed on CeO2 nanoparticles. This process, analogous to experiment, allows for the structural complexity of nanoparticles to be captured within the atomistic model. A reliable atomistic model must include all levels of hierarchical structural complexity that impact upon material properties, including crystal structure (arrangement of atoms) and microstructure (defects, surfaces, grain boundaries).