Molecular phenomena of electrode–electrolyte interfaces for high-current-density green hydrogen electrocatalysis

Green hydrogen is central to Australia's decarbonisation strategy, but a significant gap remains between promising lab-scale electrocatalysts and the demands of industrial-scale production, where high current densities introduce severe mass-transport limitations, gas bubble accumulation, and electrode degradation not seen at small scale. 

This project will use molecular dynamics (MD) simulations to investigate the fundamental mechanisms governing electrode–electrolyte interfaces, ion/mass transport, and gas nucleation and bubble dynamics under high-current-density conditions. 

These simulation-derived insights will guide the rational design of electrode architectures and catalyst surfaces, working alongside experimental electrocatalyst synthesis and testing, to close the gap between fundamental mechanistic understanding and industrially viable hydrogen production. 

You will be co-supervised across two institutions with complementary expertise in electrocatalysis, materials chemistry and computational/simulation methods, and will contribute directly to a funded ARC DP.

You will be based in the School of Chemical Engineering at UQ St Lucia, co-supervised by researchers at UQ and QUT with complementary expertise in electrocatalyst synthesis, characterisation, and computational simulation. 

Access will include: 

• High-performance computing resources for molecular dynamics and related atomistic/DFT simulations.
• Electrochemical testing infrastructure (potentiostats, flow cells, high-current-density electrolysis rigs) for validating simulation-derived predictions.
• Materials synthesis and characterisation facilities (XRD, SEM/TEM, XPS) for electrode and catalyst analysis.
• Collaborative engagement across the UQ–QUT ARC Discovery Project team, with exposure to both fundamental mechanistic research and industry-relevant scale-up considerations.

This project is supported by the Research project scholarship.

Learn more about the Research project scholarship.

Your application will be assessed on a competitive basis.

We take into account your:

• previous academic record
• publication record
• honours and awards
• employment history.

A working knowledge of molecular dynamics simulation (e.g. LAMMPS, GROMACS) and/or first-principles/DFT methods would be of benefit to someone working on this project.

You will demonstrate academic achievement in the fields of chemical engineering, computational chemistry, materials science, or physics and the potential for scholastic success.

A background or knowledge of electrochemistry and electrocatalysis fundamentals is highly desirable.

Equity criteria

Applications from female applicants, gender-diverse candidates, Aboriginal and Torres Strait Islander peoples, and other equity groups are encouraged.

You must submit an expression of interest (EOI) by 15 December, 2026 15 December, 2026.

Before you apply

1. Check your eligibility for the Doctor of Philosophy (PhD).
2. Prepare your documentation.
3. If you have any questions about whether the project is suitable for your research interests, contact Dr Hong Peng (h.peng2@uq.edu.au).

When you apply

To apply, submit an expression of interest (EOI) for the program. You don't need to apply separately for the project or scholarship. How to submit an EOI

In your EOI, complete the ‘Scholarship/Sponsorship’ section with the following details:

1. Are you applying for an advertised project: 'Yes'
2. Project: 'Research project scholarship'
3. Scholarship Code Listed in the Advertisement: ELECTRODE-PENG
4. Link to Scholarship Advertisement: https://study.uq.edu.au/study-options/phd-mphil-professional-doctorate/projects/molecular-phenomena-electrode-electrolyte-interfaces-high-current-density-green-hydrogen-electrocatalysis

Submit an EOI