Vacancies
DPhil in Chemistry IDLA studentship:GenAI-Accelerated Kinetic Modelling of Catalytic CO2 Valorisation
This IDLA studentship project is jointly funded by EPSRC and industrial partner IBM UK Ltd, and will be co-supervised by Prof. Michail Stamatakis, and Dr Zeynep Sumer from IBM.
Motivated by the adverse environmental effects of fossil fuel consumption and recent efforts to defossilise the energy, mobility and chemical industries, the project aims at developing and applying a computational framework for the kinetic modelling of catalytic materials converting CO2 into value-added chemicals. The materials of interest to this project are lanthanum-cuprate perovskites (LCO), which are highly promising photo/electro-catalysts for CO2 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.
The project aims at (i) developing and training a generative AI (GenAI) and kinetic Monte Carlo (KMC) 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.
Read more about this project on the Oxford Graduate Courses website and apply.
Application deadline: 12.00 noon UK time on Friday 28th Nov 2025
IMAT CDT DPhil Studentships Available for 2026 Entry
The Inorganic Materials for Advanced Manufacturing Centre for Doctoral Training (IMAT CDT) is an EPSRC-funded centre focused on training the next generation of scientists. IMAT students undertake a 42-month substantive research project in their chosen area of expertise (raw materials, process, product). Available projects between our lab and collaborators are listed below. Applications have to be submitted to CDT directly (the procedure for applications is outlined on this page).
P39) Green chemicals production from CO2 over oxide perovskite electrocatalysts: elucidating mechanistic pathways and catalyst stability via computational modelling and operando experiments
Supervisors: Michail Stamatakis (Chemistry), Ludmilla Steier (Chemistry)
Collaborator: Robert Weatherup (Materials)
CO2 can be electrochemically converted into valuable carbon-neutral feedstocks. Copper nanoparticles are leading electrocatalysts, delivering high yields but with poor selectivity. This project combines first-principles computational chemistry with operando characterization to probe active sites in copper perovskites and uncover how non-zero Cu oxidation states govern and potentially improve product selectivity.
See this project in the IMAT CDT list of projects (click on project P39 to expand the description) and apply.
P44) Understanding catalyst restructuring at elevated pressures for renewable fuel production
Supervisors: Michail Stamatakis (Chemistry), Robert Weatherup (Materials)
Many reactions proceed most efficiently at high-pressures, where catalytic surfaces can dramatically restructure with reaction conditions, influencing activity and selectivity, as well as making it challenging to identify the nature of the active sites. This project aims to observe and understand the reaction-induced restructuring of catalyst nanoparticles for synthetic fuel production, to identify the most active state of the catalyst and use this to stabilise preferred active sites, that can enhance activity and selectivity towards desired products.
See this project in the IMAT CDT list of projects (click on project P44 to expand the description) and apply.
P47) Understanding the degradation mechanisms of transition metal fluorides cathodes
Supervisors: Mark Wilson (Chemistry), Susan Perkin (Chemistry), Thomas Headen (ISIS Neutron and Muon Source)
Collaborators: Camilla Di Mino (Chemistry), Mauro Pasta (Materials), Michail Stamatakis (Chemistry)
Many reactions proceed most efficiently at high-pressures, where catalytic surfaces can dramatically restructure with reaction conditions, influencing activity and selectivity, as well as making it challenging to identify the nature of the active sites. This project aims to observe and understand the reaction-induced restructuring of catalyst nanoparticles for synthetic fuel production, to identify the most active state of the catalyst and use this to stabilise preferred active sites, that can enhance activity and selectivity towards desired products.
See this project in the IMAT CDT list of projects (click on project P47 to expand the description) and apply.
Application deadline: 12.00 noon UK time on Thursday 8th Jan 2026