PhD Studentship : DPhil in Chemistry iDLA Studentship

Start date: 1^st October 2025

GenAI-Accelerated Kinetic Modelling of Catalytic CO₂ Valorisation 

Applications are invited for an EPSRC-funded project available from October 2025, to work under the supervision of Professor Michail Stamatakis in the Department of Chemistry at the University of Oxford. The industrial partner for this project is IBM UK Ltd.

The studentship will cover your course fees rate and provide a stipend of no less than the standard UK Research Council rate (set at £20,780 per annum for 2025/26 academic year) for 4 years.

The adverse environmental effects of fossil fuel consumption have motivated significant efforts to defossilise the energy, mobility and chemical industries. Photo/electro-catalytic conversion of greenhouse gas CO₂ into value-added chemicals has attracted interest towards mitigating climate change and developing sustainable, circular economies. Lanthanum-cuprate perovskites (LCO), are highly promising photo/electro-catalysts for this conversion, but have stability issues due to catalyst reconstruction/restructuring, involving copper (Cu) exsolution to the surface. This leads to reaction yield issues, due to the different reactions possible on pristine perovskite facets versus on Cu single-atoms or nanoclusters thereon.

Motivated by these challenges this DPhil project aims at (i) developing and training a generative AI (GenAI) tool to propose possible reaction/surface reconstruction steps, towards accelerating the exploration of Cu exsolution and CO₂ conversion pathways on LCO, (ii) fine-tuning machine-learning interatomic potentials (MLIP), e.g. MACE-MP-0, Open Materials 2024 (OMat24), or Open Catalyst 2022 (OC22), which will be used to refine the GenAI-proposed steps, and (iii) using the dataset generated by GenAI to parameterise kinetic Monte Carlo (KMC) simulations towards mapping out the stability and selectivity of LCO structures for a range of conditions. The project will thus deliver fundamental understanding of the mechanisms that affect catalytic performance and will guide the development of superior CO₂ conversion photo/electro-catalysts.

Candidates should submit a formal DPhil application (course code: RD_CY1A), following the links by clicking the 'Apply' button above. 

Application deadline: 12.00 noon UK time on Friday 23^rd May 2025

Queries relating to the application and admission process should be directed to: graduate.admissions@chem.ox.ac.uk; tel.: +44 (0) 1865 272569.  

Informal queries regarding project details can be sent to michail.stamatakis@chem.ox.ac.uk

The Department of Chemistry holds the Athena SWAN Silver Award and the Stamatakis group is dedicated to promoting diversity, equality and inclusion.  

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