About the Project

Summary: Cheap, clean, and sustainable portable energy is essential for achieving net zero, with sustainable aviation fuel (SAF) expected to play a critical role in decarbonising air transport. Heterogeneous catalysis underpins the production of SAF, and the Fischer-Tropsch (FT) process is a key commercial technology for converting renewable feedstocks into sustainable hydrocarbon fuels. However, water produced during the FT reaction can progressively degrade the catalyst, which reduces catalyst lifetime, process efficiency, and ultimately the economic viability of SAF production. Understanding and mitigating this degradation is therefore a major challenge for the deployment of large-scale SAF technologies.

This PhD project will use advanced computational modelling to investigate water-induced deactivation of the industrially relevant Co/Mn/TiO₂ FT catalyst. Recent collaborative studies by the project team have established atomic-level understanding of catalyst structure [1,2], providing a foundation to address the next critical challenge: catalyst stability under operating conditions. The project will combine state-of-the-art electronic-structure methods and machine-learning approaches to determine how water alters catalyst structure and reactivity, identify degradation pathways, and reveal the mechanisms responsible for catalyst deactivation. These simulations will complement advanced catalyst characterisation and catalytic testing undertaken by project partners, creating a powerful feedback loop between prediction and experiment. The project will deliver fundamental insight into catalyst degradation and inform the development of more robust catalysts for sustainable fuel production, while generating knowledge relevant to a wide range of catalytic technologies where catalyst instability remains a significant challenge.

Supervision: Dr Andrew Logsdail (Cardiff University) will supervise the project with co-supervision from Prof. Sarah Haigh (University of Manchester) and Dr James Paterson (bp). Together, the supervisory team brings complementary expertise spanning computational catalysis, advanced electron microscopy, catalyst characterisation, and industrial catalyst development. This interdisciplinary supervision will provide the student with a unique opportunity to connect atomistic modelling with cutting-edge experimental studies and real-world challenges in sustainable fuel production.

Research Environment: The student will be embedded in the Cardiff Catalysis Institute (CCI) and the Department of Chemistry, joining a vibrant research community working in catalysis, computational chemistry, and high-performance computing. The project also forms part of a wider multi-institution collaboration supported through bp's International Centre for Advanced Materials (bp-ICAM), connecting researchers from Cardiff University, the University of Manchester, and bp. The student will work alongside computational scientists, experimental researchers, and industrial specialists, benefiting from a uniquely interdisciplinary research experience and becoming part of an established collaborative network addressing challenges in catalysis, materials science, and low-carbon fuel technologies through regular project meetings and broader bp-ICAM activities.

Training: The student will develop a unique combination of technical expertise, fundamental scientific understanding, and industrially relevant research experience that will prepare them for careers in academia, industry, and the wider low-carbon energy sector. Through the project, the student will gain advanced training in computational catalysis, electronic-structure modelling, machine-learning approaches for materials simulation, and high-performance computing, while developing an interdisciplinary understanding of catalyst design and performance through collaboration with computational, experimental, and industrial researchers. Engagement with the wider project team, including project partners, will provide exposure to experimental techniques, industrial research challenges, and sustainable fuel technologies, alongside opportunities to develop transferable skills in scientific programming, communication, presentation, publication, and collaborative research. Responsible research and innovation (RRI) and equality, diversity and inclusion (EDI) will be embedded throughout the project through training activities and reflective research practice.

[1] https://doi.org/10.1007/s11244-020-01239-6

[2] https://doi.org/10.1021/acscatal.4c02721

Application deadline: 5 January, 2027

For more information and to apply visit https://www.findaphd.com/phds/project/investigation-of-water-associated-deactivation-mechanisms-for-industrial-fischer-tropsch-catalysts/?p201168