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  Large-scale electrochemical DFT models of a PEM hydrogen fuel cell


   Faculty of Engineering and Physical Sciences

   Saturday, August 31, 2024  Competition Funded PhD Project (European/UK Students Only)

About the Project

Supervisory Team: Chris-Kriton Skylaris (90%) Andrea Russell (10%)

Project description:

Proton-exchange Membrane (PEM) hydrogen fuel cells are an emerging technology for environmentally sustainable transport and other carbon-neutral energy applications. A crucial component of these devices are the metallic catalyst nanoparticles which allow the chemical reactions to take place at fast rates. The aim of this PhD is to use cutting-edge quantum (DFT, DFTB) and classical (machine learnt force fields) atomistic simulations of nanoparticles of relevant size, composition, support, to develop advanced models to optimise the rate determining steps of the operation of hydrogen fuel cells. We will use new developments in the ONETEP linear-scaling DFT code (onvetep.org) to include the environment of solvent, electrolyte and constant potential which will allow to do simulations under electrochemical conditions. For example, this will allow to simulate the adsorption and reactions on the supported catalyst nanoparticle under different degrees of oxidation and applied voltage, the charge of the electrode and the nature of the electrolyte double layer that is formed under different conditions, with atomic resolution. The ultimate goal of this research strand is to build a digital twin of a hydrogen fuel cell. While the focus of this PhD project will be on fuel cells the developed models will be transferable to other electrochemical systems such as electrolysers.

This is a prestigious fully-funded 4-year ICASE PhD studentship open to UK and EU applicants that involves collaboration with an industrial partner (Johnson Matthey) who will provide guidance towards the most relevant models and materials to simulate, and periods of placement at their premises. The project will be based in the group of Professor Chris-Kriton Skylaris at the University of Southampton with co-supervision from the Johnson Matthey industrial supervisor.

For enquiries, please contact Professor Skylaris (). This project is suitable for applicants with a high level degree in Physics, Chemistry or Materials Science, ideally with some prior experience in quantum chemistry or solid state electronic structure calculations. Applications should also include two reference letters: these should not be submitted by the applicant but should be sent directly by the referees to Professor Skylaris.

Entry Requirements

A very good undergraduate degree (at least a UK 2:1 honours degree, or its international equivalent).

Closing date: 31 August 2024. Applications will be considered in the order that they are received, the position will be considered filled when a suitable candidate has been identified.

Funding: We offer a range of funding opportunities for both UK and international students, including Bursaries and Scholarships. For more information please visit PhD Scholarships | Doctoral College | University of Southampton Funding will be awarded on a rolling basis, so apply early for the best opportunity to be considered.

How To Apply

Apply online: Search for a Postgraduate Programme of Study (soton.ac.uk). Select programme type (Research), Faculty of Engineering and Physical Sciences, next page select “PhD Chemistry”. In Section 2 of the application form you should insert the name of the supervisor.

Applications should include:

Curriculum Vitae

Two reference letters

Degree Transcripts/Certificates to date

For further information please contact:


Chemistry (6) Mathematics (25) Physics (29)

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