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Research Masterclass - Operando Modelling of Electrocatalyst Materials for Clean Energy Conversion

Presented by Professor Yan Jiao, The University of Adelaide
18 MAY 2023
1.00 PM - 3.00 PM

The goal of achieving zero-carbon emissions by 2050 has driven the search for alternative industry solutions that can replace the traditional fossil fuel-based economy. With the technology and infrastructure in place to produce clean electricity from renewable sources such as solar or wind, the ability to generate it on a large scale is rapidly increasing. This presents a prime opportunity for the production of carbon-free fuels and chemicals through the use of electrocatalysis. This method enables the conversion of green electricity into chemicals and fuels, and vice versa, providing a path towards a sustainable future.

One of the major challenges in these electrocatalytic energy conversion reactions is the performance of the catalyst material. The need for electrocatalysts with high activity and selectivity is imperative. Molecular modelling can play a significant role in designing these materials, especially when combined with experimental techniques. By gaining an in-depth understanding of electrochemical reactions through molecular modelling, we can propose new materials for various reactions. My presentation will briefly touch on how we have done this in the past and the challenges ahead. I will also share my thoughts on how computational electrocatalysis will evolve in the future and the shift towards "Operando" modelling. Additionally, I will present some of our recent works using Operando modelling to uncover the potential and pH-dependent reaction mechanisms for electrochemical energy conversion reactions.


Associate Professor Yan Jiao holds a Australian Research Council (ARC) Future Fellowship at the University of Adelaide's School of Chemical Engineering. She obtained her PhD in Chemical Engineering from the University of Queensland in 2012. Yan is recognized as one of 40 Rising Stars by The Australian and a Young Tall Poppy.

Yan's expertise lies in the use of computational techniques for the design of clean and sustainable energy conversion materials. She has published numerous articles in leading journals such as Nat. Energy, Nat. Commun., J. Am. Chem. Soc., Angew. Chemie Int. Ed., and more. Her published works, including over 100 journal articles and a book chapter, have received over 29,000 citations and with a h-index of 61. Yan has been recognized as a Highly Cited Researcher in Chemistry by Clarivate Analytics since 2019 and has secured over one million Australian dollars in research funding as the Lead Chief Investigator. She is also a Chief Investigator and Program Leader for ARC Centre of Excellence for Carbon Science and Innovation.

For more information, please email the Graduate Research School.