PhD Studentship: Machine Learning Approaches to Whole-Particle Modelling of Pt Nanoparticles for Fuel Cells

University of Warwick - Centre for Doctoral Training in the Modelling of Heterogeneous Materials (HetSys), School of Engineering

About the project:

Machine Learning approaches to whole-particle modelling of Pt nanoparticles for fuel cells

Supervisor: Professor Nicholas Hine, University of Warwick

This project uses cutting-edge computational and machine learning methods to accelerate catalyst discovery for fuel cell technology. Hydrogen fuel cells can produce clean electricity from hydrogen and oxygen, but their performance and cost are limited by platinum-based catalysts. This project will use advanced computational methods to accelerate the discovery of better catalysts that use less platinum and have improved long-term stability.

By combining large-scale density functional theory with machine-learned interatomic potentials and automated reaction discovery, we will reveal how nanoparticle composition, geometry and electronic structure govern electrochemical reaction rates, helping design efficient, low-cost materials for sustainable hydrogen technologies.

This PhD position is affiliated with the EPSRC Centre for Doctoral Training (CDT) in Modelling of Heterogeneous Systems (HetSys). It is funded as part of an Industrial Doctoral Landscape Awards (IDLA) programme and is in partnership with Johnson Matthey.

About HetSys: Harnessing Data, Modelling and Simulation for Real‑World Impact

HetSys (Centre for Doctoral Training in Modelling of Heterogeneous Systems) at the University of Warwick is an innovative, interdisciplinary fully funded PhD programme that brings together science, engineering, and mathematics to tackle some of the most pressing challenges of our time.

• Big Questions, Real Impact – From climate modelling and sustainable energy to advanced materials and biomedical systems, HetSys projects apply cutting‑edge computational and mathematical techniques to problems with global significance.
• Interdisciplinary Training – Students gain expertise across physics, engineering, computer science, and applied mathematics, developing versatile skills that open doors to both academia and industry.
• Collaborative Environment – Work alongside leading researchers and industry partners in a supportive, vibrant community that values curiosity, creativity, and collaboration.
• Future‑Focused Careers – HetSys graduates are equipped with highly sought‑after skills in modelling, simulation, and data science, preparing them for impactful careers in research, technology, and beyond.

If you’re excited by the idea of using advanced modelling and simulation to solve complex, real‑world problems, HetSys offers the perfect environment to push boundaries and make a difference.