See Dr Stamatakis’ Research Highlights here:
The Gold Standard
Controlling a spillover pathway with the molecular cork effect
The energy problem, environmental and health issues, as well as the recent economic struggles pose major challenges for current societies. Catalysis can play a central role in overcoming such challenges with the discovery of materials that enable the efficient conversion of renewable feedstock into chemicals and fuels. Computational methods are currently used to aid in this process of discovery, and are envisioned to ultimately replace trial-and-error experimentation with top-up engineering approaches. Achieving this goal, however, necessitates the development of accurate methods that span a vast range of temporal and spatial scales.
Motivated by this need, our research efforts revolve around two thrusts:
(i) the development of stochastic models that accurately capture reaction phenomena at the microscopic scale (for instance, on a single facet of a catalytic nanoparticle),
(ii) the integration thereof into multiscale modelling frameworks, pertinent to realistic catalyst structures at the phenomenological scale (for instance, for a catalytic pellet, which involves a heterogeneous population of supported nanoparticles).
Such frameworks will allow for the prediction of catalyst performance metrics, such as activities and selectivities, from ab initio data, thereby establishing a rigorous connection between theory and experiment, and making possible the discovery and optimization of catalysts for applications of interest.
Catalysis, Metal Surfaces, Molecular Adsorption, Reaction Dynamics, Reaction Mechanisms, Nanoparticles, Nanostructures, Kinetic Monte Carlo, Mesoscale Modelling, Monte Carlo Techniques