A material's electronic structure, i.e. the arrangement and interactions of its electrons, govern its fundamental properties. Simulating this can help us to either predict the properties of a material or help us to understand and interpret experimental results.
In our research group, we typically focus on the latter, using simulations to model and interpret experimental results, bridging the gap between experiment and theory. We most often apply ab initio techniques including density functional theory (DFT) and charge transfer multiplet (CTM) theory in order to model and interpret X-ray absorption and photoemission spectra. We use these tools to understand the bonding environments in materials, look for evidence of structural rearrangements, and discern degradation products or chemical reactions. These methods particularly complement our operando X-ray spectroscopy approaches, where it can be extremely difficult to reproduce the unstable and short-lived chemical species that form under reaction conditions.
Specific areas of active research include:
Understanding bonding and the oxidation state progression of Li-ion battery materials during (de-)lithiation (CTM).
Probing the frontier orbital character of catalytic materials during reactions (DFT).
Spectral simulations to compliment XPS valence band (DFT) and XAS conduction band data (DFT, CTM).
Atomic charge analysis and adsorption energetics to understand reaction mechanisms (DFT).
Modelling the structural arrangement of the Solvation Structure of electrolyte materials from classical molecular dynamics.
