Welcome to the website of the MACATAMO Group
The Macatamo Group mainly focuses on materials and catalysis modeling, looking to gain fundamental insights in material and catalytic properties via first-principles calculations and other atomistic simulations.
As part of the University of Limerick, the Bernal Institute and the Department of Chemical Sciences, we study different materials and (electro)catalysts using molecular modeling techniques. Our research is focused on bridging the gaps between theory and experiment. On the one hand, there are model gaps requiring atomistic models with enough details. On the other hand, there are pressure and temperature gaps requiring the implementation of temperature and pressure dependence for loading/coverage, kinetic coefficients and equilibrium constants. To study catalysis computationally, reaction networks and kinetic data determined on representative model systems can be combined with kinetic models and integrated within multiscale models. The interdependence of these models is crucial to gain understanding of many applications within catalysis, energy and environmental science.
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Our group is currently receiving funding from the H2020-FETproactive HERMES and the SFI centres AMBER and SSPC. For the SFI centre AMBER, our group contributes to the research on high surface materials for energy storage in collaboration with the crystal engineering group of prof. Mike Zaworotko. Focus is on the computational design of high working capacity flexible MOFs for gas sequestration and storage. In collaboration with the SFI centre for pharmaceuticals (SSPC), our group studies a variety of methods to describe drug delivery.