Study level


Master of Philosophy


Vacation research experience scheme


Science and Engineering Faculty

School of Chemistry and Physics

Topic status

We're looking for students to study this topic.


Professor Aijun Du
Division / Faculty
Science and Engineering Faculty


The discovery and design of novel materials as efficient catalysts are critical for the development of innovative clean energy and environmental technology. For example, hydrogen production involves hydrogen evolution and oxygen evolution reactions - oxygen reduction/evolution reactions are important in fuel cell and air battery technology, carbon dioxide reduction is related to the mitigation of carbon emission, and nitrogen fixation is linked to the fertiliser production process.

In principle, the catalytic properties of a material are completely determined by its electronic structure. Now cheaper computational chemistry approaches can realistically describe fundamental questions of structure, stability, conductivity and chemical reaction in materials, allowing to envisage new ways of designing novel catalyst materials for clean energy and environmental application.

Research activities

In this research you will use computation chemistry to reveal materials’ structure-properties relationship to provide theoretical insights on many important electro-and photo-catalytic reactions in industry, including:

  • CO2 reduction
  • N2 fixation
  • hydrogen evolution
  • oxygen evolution/reduction reactions.

Our projects have strong collaboration with leading experimental groups in Australia and worldwide. Specific topics include:

  • Computational discovery and design of novel electro- and photo-catalysts for water splitting to produce green hydrogen.
  • Computer screening of novel catalysts for CO2 reduction.
  • Computational design of novel catalysts for N2 fixation.

For more details on our research activities, see our group's publications.


You will develop new skills in computational chemistry, scientific communications and writing code and scripts if interested.

As a Masters or PhD student you will be expected to publish your work in high-impact chemistry or materials science journals.

If you are a prospective VRES or Honours student, there is also potential for you to contribute new results to the literature and publish your work in the form of a journal article.

Skills and experience

You should have a background in chemistry and some basic knowledge in reaction thermodynamics and kinetics.

Computational chemistry is not necessary at the application stage but will be trained during the study.


You may be able to apply for a research scholarship in our annual scholarship round.

Annual scholarship round



Contact the supervisor for more information.