Quantum chemical calculations (DFT), in both the embedded cluster and periodic boundary condition (PBC) framework, will be employed to study:
- Non‑ and dissociative adsorption of water on stoichiometric and substoichiometric ThO2 surfaces – comparison with our previous work on water adsorption on other AnO2 (An = U-Cm).
- Evaluation of the effects of the size of the chemical model, e.g. the slab thickness in PBC calculations.
- Surface chemistry of water radiolysis products (HO· and H·) on stoichiometric and substoichiometric ThO2 surfaces, in the presence and absence of water. Extension to PuO2.
- Surface chemistry of other small molecule species (NOx, ozone) on stoichiometric and substoichiometric ThO2 surfaces, in the presence and absence of water. Extension to PuO2.
Academic Lead: Nik Kaltsoyannis
Researcher: Xiaoyu Han
Location: The University of Manchester
