Computational Design of Hybrid Polyoxometallate Structures for Advanced Chemical Catalysis

The search for green alternatives to replace our current, energy-intensive processes, is very active. Many industrial chemical reactions consume huge amounts of energy, e.g. the Haber process, which generates ammonia used in fertiliser production, is thought to account for 1-2% of all global energy usage. It is of utmost importance to find ways of the reducing energy requirements of critical chemical reactions, such as the Haber process, or the development of novel green chemistry processes, such as removal of pollutants (e.g. VOCs) from water. Novel photocatalysts are starting to fulfil this role. Polyoxometallates (POMs) are an emerging class of photoactivated catalysts that are finding use in diverse chemical scenarios.  

Along with Dr Graham Newton (University of Nottingham), we are developing hybrid organic/inorganic POMs which are activated by visible light and are able to catalyse a range of reactions, hugely reducing the amount of energy required for a given reaction. This project will seek to understand the mode of action by which photoactivation and catalysis occur and utilise this information to design and develop, from a theoretical perspective, novel hybrid POM structures which can be exploited experimentally. We use a wide variety of electronic structure methods (e.g. DFT, TDDFT, CASPT2, DFTB etc.) in the group, and will apply such methodology to determine photoactivated reaction pathways and mode of catalytic activity of POMs, with a view to tuning the selectivity of novel POM structures.