Improving Mechanistic Understanding of the Hydrogen Evolution Reaction (HER) using High-Entropy Alloy (HEA) Catalysts via Computational Techniques

High-entropy alloys (HEAs) have emerged as promising electrocatalysts for the hydrogen evolution reaction (HER), exhibiting distinctive catalytic behaviour compared to conventional catalysts. Unlike pure metallic elements, the HER activity of elements within an HEA is significantly altered due to complex inter-element interactions affected by different composition, atom distribution and facet exposure. These interactions might influence catalysts’ crystal structure, electronic structure, and further HER activity. However, the mechanistic understanding for enhanced HER performance using HEA catalysts with the consideration of component, atom distribution and facets effects remains incomplete and unclear. In this project, we will employ density functional theory (DFT) combined with machine-learning interatomic potentials (MLIPs) to investigate the interplay between inter-element interactions, structural and electronic properties of HEAs and their root causes affecting HER activity. Furthermore, we will develop simple chemical models and descriptors that elucidate these relationships, providing a deeper understanding of the principles governing HER activity in HEAs and aim at offering rational designs of optimal HEA compositions and structures for efficient HER catalytic performance. 

The successful candidate will spend two years at NTHU under the direct supervisions of Prof Chen, benefiting from her experience in applying computational methods to surface science and the hydrogen evolution reaction. The student will then complete their studies at the University of Liverpool. Dr Dyer will supervise the student during this time, introducing skills in working with machine learned interatomic potentials and crystal structure prediction. 

We want all of our staff and Students to feel that Liverpool is an inclusive and welcoming environment that actively celebrates and encourages diversity. We are committed to working with students to make all reasonable project adaptations including supporting those with caring responsibilities, disabilities or other personal circumstances. For example, If you have a disability you may be entitled to a Disabled Students Allowance on top of your studentship to help cover the costs of any additional support that a person studying for a doctorate might need as a result. 

We believe everyone deserves an excellent education and encourage students from all backgrounds and personal circumstances to apply