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Computational Design of Novel Hybrid POM Structures for Advanced Chemical Catalysis S&T32

  • School: School of Science and Technology
  • Study mode(s): Full-time / Part-time
  • Starting: 2022
  • Funding: UK student / EU student (non-UK) / International student (non-EU) / Fully-funded


NTU's Fully-funded PhD Studentship Scheme 2022

Project ID: S&T32

Many industrial chemical reactions consume huge amounts of energy, e.g. the Haber process is thought to account for 1-2% of all global energy usage. It is therefore of utmost importance to find ways of reducing energy requirements. 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, while still catalysing a range of reactions. This project will seek to uncover the reaction mechanism(s) by which photoactivation and catalysis occurs 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 this project to determine photoactivated reaction pathways and mode of catalytic activity of the POM, with a view to tuning the selectivity of novel POM structures.

School strategic research priority

This project aligns with the Imaging, Materials and Engineering Centre.

Entry qualifications

For the eligibility criteria, visit our studentship application page.

How to apply

For guidance and to make an application, please visit our studentship application page. The application deadline is Friday 14 January 2022.

Fees and funding

This is part of NTU's 2022 fully-funded PhD Studentship Scheme.

Guidance and support

Download our full applicant guidance notes for more information.

Still need help?

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