Research Interests: Chemical Reaction Engineering, Heterogeneous Catalysis, Statistical Mechanics, Kinetic Monte Carlo, Method Development

My lab develops computational methods for materials and reactive process modelling and applies these methods to achieve a fundamental understanding of catalytic function across scales. Once such understanding is gained, technology development efforts can be guided towards the most promising material structures, reactor designs and operating strategies that optimise a catalytic process. To this end, our method development efforts are based on quantum chemistry and statistical mechanics, and focus on the advancement of kinetic modelling approaches, such as kinetic Monte Carlo, for high-fidelity descriptions of catalytic mechanisms. We have used these approaches to model various systems of practical importance, including chemistries of interest in natural/shale gas conversion to fuels, biomass valorisation or emissions control technologies. We further collaborate with experimental labs possessing surface science and catalysis expertise, to validate our models and test our predictions.