Vacancies
DPhil in Chemistry IDLA studentship:Path-Integral Molecular Dynamics Model for Hydrogen Leakage from Storage Media
This IDLA studentship project is jointly funded by EPSRC and industrial partner AWE.
The interaction of hydrogen with solid surfaces is important in a diverse set of processes, including catalysis, hydrogen storage and separations. Simple descriptions of such processes treat hydrogen as a classical particle, neglecting for instance quantum tunnelling effects, which have been shown to be important at low temperatures. Thus motivated, this project aims to obtain a fundamental understanding of such effects using theory and simulation at the electronic, atomistic and mesoscopic level. Atomistic models of a library of metals and metal oxides will be developed, and the interaction of hydrogen on the surface will be studied using path-integral density functional theory (PI-DFT). Macroscopic observables, such as overall kinetics of adsorption/reaction will be predicted via molecular dynamics and kinetic Monte Carlo simulations, and the computational methodology will be optimised and validated through comparisons of such observables to available data from kinetic isotope effect (KIE) experiments for hydrogen activation on these surfaces. The obtained computational data will enable the development of scaling relationships correlating the kinetic behaviour of the materials to simple descriptors such as adsorption energies, coordination numbers and features in the electronic structure. The understanding obtained via these computational studies will enable the rational design of materials for applications in the energy, industrial chemistry and sustainability fields.
Read more about this project on the Oxford Graduate Courses website and apply.
Application deadline: 12:00 midday UK time on Friday 29th May 2026.