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Functional Metals Oxides: Surfaces and Interfaces

Our research is focused on Functional Metal Oxides, which play a key role in numerous technologies that are crucial for energy generation and energy storage. These include catalysis, fuel cells, batteries, photocatalysis. Surfaces and interfaces of functional metal oxides drive the properties and performance of these technologies.

In the face of climate change, its world-wide consequences and a squeeze in fossil fuel supplies, together with growing scarcity and rising cost of raw materials finding new materials to implement in energy generation and storage is a significant challenge. Computer simulations using state of the art approaches and high performance computing are allowing us to discover materials for catalysis, fuel cells and batteries by modelling the surfaces and interfaces of metals oxides that determine the performance of these technologies.

By running large first principles simulations of novel materials compositions and structures on local, Irish and European high performance computing infrastructure, we are able to probe and predict the properties of novel materials which can be prepared and tested by our network of experimental collaborators and deliver solutions for new materials to industry in an efficient and cost-effective manner. This is also known as (Rational) Computational Materials Design.

Funding from Science Foundation Ireland through the Starting Investigator Research Grant and the US-Ireland R&D Partnership Programs and the European Commission through the 7th Framework program have allowed us to develop expertise in metal oxide surfaces and interfaces and grow a network of leading international collaborators in the key areas of advanced materials and functional metal oxides.




Contact enquiry (at) tyndall (dot) ie for all Business Development enquiries


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