Leader in Integrated ICT Hardware & Systems
The use of sunlight and a solid catalyst to drive the chemical reactions needed to convert water into hydrogen or carbon dioxide into useful fuels is called photocatalysis and is a leading technology to provide a sustainable fuel production technology into the future. In this SFI SIRG project we applied state of the art first principles simulations to design new photocatalysts based on a concept of modifying titanium dioxide (itself a paradigm photocatalyst) with nanoclusters of metal oxides to form composite materials.
A series of modified TiO2 composites were simulated and we discovered, together with experimental collaborators in Japan, that transition metal oxide nanoclusters supported on TiO2 can induce visible light absorption which makes them suitable for use as photocatalysts. However, even with visible light absorption, the electrons and holes produced after excitation must be able to react with molecules. We furthermore showed that this composite system facilitates electron and hole separation and have found that the oxide nanocluster structure provides active sites to activate molecules such as water or hydrogen. This project has therefore successfully demonstrated that materials modelling is able to predict with high confidence the properties of novel materials systems for renewable energy technologies.
Science Foundation Ireland Projects
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Science Foundation Ireland, Starting Investigaton Research Grant Program |
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