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Designing catalyst materials for clean energy conversion reactions by molecular modelling


   School of Chemical Engineering

  Dr Yan Jiao  Applications accepted all year round  Funded PhD Project (Students Worldwide)

About the Project

Project - With more than 70 countries signed to achieve net zero emission by 2050, there is a significant move from fossil fuels to renewable energy with zero emission. There is a rapid expansion of generated renewable electricity, and how to store these energies became a burning issue. One possible solution is to store the electrical energy in the form of chemical energy; for example, converting CO2 and H2O to chemicals and fuels by electrocatalysis method, or the electrocatalytic production of green ammonia from N2. The current bottleneck is the low conversion efficiency, where the development of catalyst materials plays a key role.

This research project aims to solve this problem by designing better catalyst materials through computer simulation, a powerful approach that can predict if and why a material is good for a specific reaction, and can design better materials that are different to the normal trial-and-error materials discovery process.

Facilities - The University of Adelaide’s High-Performance Computer, Phoenix, will be the major facility for this study. Phoenix has been given a significant capacity uplift and has just been globally benchmarked amongst the best in the world. The Top500 benchmark outcomes were released by Lenovo on 30 May 2022, with Phoenix listed at #363 in the world, and #4 in Australia (as well as ranking #1 amongst Australian universities).

Supervisors - The project will be supervised by Associate Professor Yan Jiao (computational electrochemistry expert; https://researchers.adelaide.edu.au/profile/yan.jiao). Yan is currently a Future Fellow supported by Australia Research Council, aiming to develop catalyst materials for future fuels by advanced computation techniques. She was recognised as one of the 40 Rising Stars by The Australian based on research performance, and received Young Tall Poppy Award in 2020. Her research expertise is molecular modelling, the development of computational electrochemistry, and the design of energy materials by computation methods. I have published more than 90 papers in journals including Nature Energy, Nature Communications, Journal of the American Chemical Society, and Energy & Environmental Science. Her research publications have collectively receivednmore than 20,000 citations, with an h-index of 55. She is a Highly Cited Researcher as recognized by Clarivate Analytics. She has received more than $1M funding support.

Student requirements – We are looking for a highly motivated candidate with at least a B.Sc. or B. Eng. in Chemical engineering, Chemistry, Materials, Physics, or related fields. The candidate will preferably have a Master degree or work experience in a related field.

Scholarship - The University of Adelaide offers Research Scholarships of $AU 28,854 p.a. for candidate with high motivation and demonstrated track record in the field relevant to this project.


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