PhD Title: Simulating Surface Spectroscopy of Single Atom Magnets and Catalysts

PhD Supervisors: Reinhard Maurer & Julie Staunton

External Collaborators: Diamond Light Source & Duke University

Background

I completed an MChem with a placement year in chemistry at Loughborough University for my undergraduate degree. I undertook my placement year at Campden BRI in analytical chemistry, and my masters project was in visualisation of aromaticity and antiaromaticity via the computation of the chemical shielding on multi-dimensional grids with Dr. Felix Plasser as my supervisor.

PhD Synopsis

X-ray photoelectron spectroscopy and x-ray absorption spectroscopy are analytical tools for characterisation of solid state materials. Single atom magnets and catalysts can be stabilised on the surface of such substrates, however, analytical insights into such materials can produce convoluted spectra which are not trivial to interpret. Development of a computational-based methodology with external collaborators will assist in elucidating the structures of such materials, which often contain scarce and expensive materials, and will improve the efficiency of their use.