PhD Studentship: Large-scale Electrochemical DFT Models of a PEM Hydrogen Fuel Cell

1 month ago


Southampton, Southampton, United Kingdom University of Southampton Full time

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 ) 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: 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)

How To Apply

Apply online: Search for a Postgraduate Programme of Study ). Select programme type (Research), 2024/25, Faculty of Engineering and Physical Sciences, next page select "PhD Chemistry (Full time)". In Section 2 of the application form you should insert the name of the supervisor Chris-Kriton Skylaris

Applications should include:

  • Research Proposal
  • Curriculum Vitae
  • Two reference letters
  • Degree Transcripts/Certificates to date

For further information please contact: feps-pgr-

Funding will be awarded on a rolling basis, so apply early for the best opportunity to be considered.



  • Southampton, Southampton, United Kingdom University of Southampton Full time

    Supervisory Team: Chris-Kriton Skylaris (80%) Jeremy Frey (20%) Project Description: The computational simulation of chemical reactions in materials requires an accurate, explicit description of their electrons. This can be achieved by quantum mechanical calculations from first principles, in particular with Density Functional Theory (DFT) which achieves a...


  • Southampton, Southampton, United Kingdom University of Southampton Full time

    Project title: Machine Learning models for subgrid scales in turbulent reacting flows Supervisory Team: Temistocle Grenga, Ed RichardsonProject description:Supervised deep convolutional neural networks (CNNs) and generative adversarial networks (GANs) have gained significant attention for large eddy simulation (LES) subgrid-scale (SGS) modeling in turbulent...


  • Southampton, Southampton, United Kingdom University of Southampton Full time

    Supervisory Team: Dr Seung Lee (School of Chemistry), Prof. Jeremy Webb (School of Biological Sciences and National Biofilms Innovation Centre), Prof. Paul Stoodley (University of Southampton), Dr Rob Howlin (Haleon, industry), Dr David Bradshaw and Dr Ricarda Hawkins (Haleon, industry) Project Description:A fully-funded 4 year National Biofilms Innovation...


  • Southampton, Southampton, United Kingdom University of Southampton Full time

    PhD Supervisor: Dr Seung Lee Supervisory Team: Dr Seung Lee (School of Chemistry), Prof. Jeremy Webb (School of Biological Sciences and national Biofilms Innovation Centre), Prof. Paul Stoodley (University of Southampton and Ohio State University)Project description:A fully-funded 4 year PhD studentship (Institute for Life Sciences studentship) for research...

  • PhD Studentship

    1 month ago


    Southampton, Southampton, United Kingdom University of Southampton Full time

    Supervisory Team: Ioannis ZeimpekisProject description:Revolutionising the semiconductor industry with next generation 2D materials and devices.Moore's Law is currently being challenged with Nvidia CEO recently claiming it is over. The scaling of transistors cannot continue due to physical limitations of silicon posing a threat to the sustainable evolution...


  • Southampton, Southampton, United Kingdom University of Southampton Full time

    Project title: PhD Studentship in Nanophotonics and Metamaterials: Development of Switchable and Programmable Metasurfaces using Novel Materials Supervisory Team: Prof. Otto Muskens; Dr Ioannis ZeimpekisProject description:Metaoptics, the application of metasurface concepts in optical systems, is a rapidly growing field that has the potential to...

  • PhD Studentship

    1 month ago


    Southampton, Southampton, United Kingdom University of Southampton Full time

    Supervisory Team: Professor Pedro Rivera and Dr Ben CameronProject description:Rail safety is dependent upon the ability to control the nucleation and growth of cracks. Current popular techniques focus on crack prevention, e.g. through grinding, but the mechanisms leading to failure remain largely ununderstood. The topic has recently been reviewed...

  • PhD Studentship

    1 month ago


    Southampton, Southampton, United Kingdom University of Southampton Full time

    Supervisory Team: Dr N.C. Townsend, Prof D.A. Hudson and Dr J.A. Bowker (industrial)Project descriptionShip model testing is expensive and time consuming. Can we derive hydrodynamic seakeeping and manoeuvring characteristics with focused datasets, eliminating time consuming single variable investigations?In this PhD program you will develop and test novel...


  • Southampton, Southampton, United Kingdom University of Southampton Full time

    Supervisory Team: Dr Charlie Ryan, Dr Alex WittigProject DescriptionTypical high performance electric propulsion options for large satellites, such as gridded ion thrusters or Hall Effect thrusters, do not work well for nano satellites. Their efficiency falls considerably when scaled to the low power requirements of these smaller satellites, and in...

  • PhD Studentship

    1 month ago


    Southampton, Southampton, United Kingdom University of Southampton Full time

    Supervisory Team: Dr N.C. Townsend, Prof D.A. Hudson and Dr J.A. Bowker (industrial)Project descriptionWave energy can be used to improve the performance of ships and boats. By exploiting hydrodynamically the available wave energy, the motions, emissions, and powering requirements of ships operating in adverse weather conditions can be significantly...


  • Southampton, Southampton, United Kingdom University of Southampton Full time

    PhD Supervisor: Dr Nema AbdelazimSupervisory Team: Dr Nema AbdelazimProject description: The University of Southampton is expanding its PhD research in the area of Quantum Technology Engineering. In addition to the research project outlined below you will receive substantial training in scientific, technical, and commercial skills.We are offering an exciting...


  • Southampton, Southampton, United Kingdom University of Southampton Full time

    PhD Supervisor: Dr Ruomeng HuangSupervisory Team: Dr Ruomeng Huang, Prof Liudi JiangProject description The University of Southampton is expanding its PhD research in the area of Quantum Technology Engineering. In addition to the research project outlined below you will receive substantial training in scientific, technical, and commercial skills.This PhD...

  • PhD Studentship

    1 month ago


    Southampton, Southampton, United Kingdom University of Southampton Full time

    Supervisory team: Neil SandhamProject descriptionYou will join a group of PhD students and post-doctoral researchers using high performance computing to advance understanding of high speed aerodynamics. Over the past decade we have developed efficient open-source software that enables us to run large numerical simulations with billions grid points on mixed...

  • PhD Studentship

    1 month ago


    Southampton, Southampton, United Kingdom University of Southampton Full time

    Supervisory Team: Benjamin CameronProject descriptionThis PhD is focussed on a new theoretical/computational method to measure material properties in places where they are really difficult to measure: e.g. in a shock wave, in a shear band, or at a crack tip. These are all of critical importance in many engineering problems such as car crashes, manufacturing...


  • Southampton, Southampton, United Kingdom University of Southampton Full time

    Supervisory Team: Edward Richardson; Ali ElhamProject descriptionThe condensation trail (contrail) emissions of future low-CO2 aircraft will be assessed as part of a climate-optimised aircraft design methodology. Aircraft contrails and contrail cirrus account for more than half of the climate forcing from aircraft operations to date. Radically different...


  • Southampton, Southampton, United Kingdom University of Southampton Full time

    PhD Supervisor: Dr Lei LiSupervisory Team: Dr Lei Li, Prof. Age ChapmanProject description:In this unique PhD project, we aim to develop advanced AI models for creating cardiac digital twins, i.e., virtual heart models. We will employ the dataset (imaging, ECG, electronic medical records, etc) collected from the patients, to accurately modelling the anatomy...

  • PhD Studentship

    1 month ago


    Southampton, Southampton, United Kingdom University of Southampton Full time

    Supervisory team: Ben LinetonProject descriptionThe mechanical response of the cochlea to sound exhibits an intriguing array of different non-linear phenomena, involving interactions across time and frequency. These remain poorly understood but can be assessed using otoacoustic emissions (OAEs): low-level sounds detectable in the ear canal.OAEs are measured...


  • Southampton, Southampton, United Kingdom University of Southampton Full time

    Project title: Integrated photonics for ion-trap quantum computing Supervisory Team: Dr Peter Horak, Dr James GatesProject description: The University of Southampton is expanding its PhD research in the area of Quantum Technology Engineering. In addition to the research project outlined below you will receive substantial training in scientific, technical,...


  • Southampton, Southampton, United Kingdom University of Southampton Full time

    PhD Supervisor: Antonia MarcuSupervisory Team: Antonia Marcu, Jonathon HareProject description:Deep Learning (DL) is a widely successful tool. However, there are many fundamental challenges left to solve in DL. One such challenge is "simplicity bias'', which is a model's bias towards learning simplistic rules even at the cost of performance. As a result,...


  • Southampton, Southampton, United Kingdom University of Southampton Full time

    Supervisory Team: Prof. Otto Muskens; Alberto PolitiProject Description:In this project, the student will develop new technologies for integrated quantum optical chips allowing programming and tuning of devices under different operating conditions and in particular for operation in a cryogenic environment. The ability to actively control different parts of...