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Leader in Integrated ICT Hardware & Systems




Engineering Metal Oxide Interfaces for Renewable Energy Applications

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.

We used modelling to identify that anatase TiO2 modified with nanoclusters of PbO would shit light absorption into the visible part of the solar spectrum (Catalysis Science & Technology, 2013, vol. 3, p. 2000). This was later confirmed through synthesis and characterisation of PbO-modified TiO2 at University College London (Langmuir, 2014, vol 30, p. 624)
A key aspect of photocatalysis is the fate of electrons and hole after light absorption, since keeping them separated allows chemical reactions to proceed. We have used a simple approach to determine electron and hole localisation in our TiO2 composites and this figure shows how in TiO2 nanocluster-modified TiO2, electrons and holes separated onto the surface and the nanocluster.


Science Foundation Ireland Projects

Science Foundation Ireland,

Starting Investigaton Research Grant Program