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Open Access UCL Research: Toward a Consistent Prediction of Defect Chemistry in CeO2 - UCL Discovery discovery.ucl.ac.uk/id/eprint/1016…

Our recent work on developing shell-model interatomic potential for CeO2, which was used to provide a consistent prediction of intrinsic defects using the Mott-Littleton approach (MM level) and QM/MM embedded-cluster calculations.

Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides (Alexey A. Sokol and co-workers) Xingfan UCL Chemistry ChemShell #openaccess onlinelibrary.wiley.com/doi/10.1002/an…

Our recent work for better understanding the absolute band edge positions in metal oxides, from a theoretical point of view with a combination of several computational approaches.

I'm thrilled to see our work published in JACS. We used QM/MM, DFT, and interatomic potential techniques to show how and why the ionisation potential and work function of ceria vary under different environments, supported experimentally from Chris Blackman and Robert Palgrave.