Investigating Hydrogenation and Dehydrogenation Mechanisms in High-Entropy Alloys through Atomic-Scale Modelling

High-entropy alloys (HEAs) have emerged as promising solid-state hydrogen storage materials due to their potential to achieve higher hydrogen storage capacities than commercially available metal hydrides such as LaNi₅ and TiFe. However, the rational design of HEAs with both high hydrogen storage capacity and favourable hydrogen absorb-/desorption conditions remain a major challenge. To develop HEAs have modest hydrogen absorb-/desorption conditions that compatible with existing fuel-cell technologies, it is essential to understand how HEA’s composition and atomic-scale structure influence hydrogen absorb-/desorption behaviours, as well as the underlying thermodynamic and kinetic mechanisms.

This project is an international collaboration involving Fei Yang from the University of Waikato (NZ), Brandon Wood from Lawrence Livermore National Laboratory (LLNL) (US), and Paul Jerabek from Helmholtz-Zentrum Hereon (Germany). The project aims to employ first-principles density functional theory (DFT) simulations to investigate the hydrogenation and dehydrogenation processes in high-entropy alloys, we developed, at the atomic level.

Location

University of Waikato, Hamilton Campus

Scholarship value

This opportunity is intended only for applicants eligible or intending to apply through the Omani Ministry of Higher Education, Research and Innovation scholarship pathway. No University, supervisor-held or project-specific funding is currently available to support this PhD outside that scholarship pathway.

Non-Omani students are welcome to apply for the opportunity but the funded oppertunity is available only to Omani applicants through the Omani Ministry scholarship pathway.

The successful applicant should be eligible to enrol at the University of Waikato (please check PhD enrolment requirements).

Candidates should hold a Master's degree in Materials Science, Materials and Process Engineering, Physics, or a closely related discipline. Applicants should have demonstrated experience in first-principles computational simulations, such as density functional theory (DFT), and possess strong analytical and problem-solving skills.