Fully funded PhD studentship (open to UK and international students) in the simulation of hydrogen fuel cell materialsThe aim of this PhD is to use cutting-edge quantum (DFT, DFTB) and classical (machine learnt force fields) atomistic simulations of catalyst nanoparticles of relevant size, composition and support, to develop advanced models to optimise the rate determining steps of the operation of hydrogen fuel cells. You 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. 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 models will be transferable to other electrochemical systems such as electrolysers. This is an ICASE PhD studentship that involves collaboration with our industrial partner Johnson Matthey, who will provide guidance towards the most relevant materials to simulate, and periods of placement at their premises.For more information please get in touch with Professor Chris-Kriton Skylaris ( [email protected] ) https://lnkd.in/gf_NX6Mz…more