Seminar Series

From Fertilisers to Fuels– A Computational Approach to Heterogeneous Catalysis


Dr Anna L. Garden


Department of Chemistry, Otago University.

Time & Place

Fri, 03 Mar 2017 11:00:00 NZDT in Rutherford 531, Level 5

All are welcome


Heterogeneous catalysis encompasses a class of catalytic reactions in which the phase of the catalyst is different to that of the reactants. Typically the catalyst is a solid while the reactants are either liquids or gases. Heterogeneous catalysis plays a vital role in a number of existing processes, such as fertilizer production, fuel cells and catalytic converters in automobiles. Over 90% of all reactions in the chemical industry rely on heterogeneous catalysis. Furthermore, heterogeneous catalysis represents the key to unlocking the dream reactions to achieve a sustainable future, such as photocatalytic water splitting and synthetic enzymes. However, given that the catalytic reactions of interest are often complex, multistep reactions and there are a vast number of potential catalysts, finding the optimum catalyst for a given reaction is a daunting task.

The use of computational techniques can greatly aid in rational catalyst design, in both understanding the factors governing reactivity and in searching for new and more efficient catalysts. In this talk I will present research in which I have been involved on two examples of heterogeneous catalytic reactions, namely electrochemical ammonia synthesis and hydrogen evolution on platinum nanoparticles. I will then discuss issues related to structural determination of nanoparticle catalysts, using gold nanoparticles as an example. The methods and advantages of a computational approach to heterogeneous catalysis will be highlighted and future directions discussed.


Background: The Garden research group is led by Dr. Anna Garden, lecturer in the Department of Chemistry at the University of Otago, which is situated in Dunedin, New Zealand. Our research interests are focussed on using a computational approach to investigate catalysis of small molecule reactions on both extended and nanoparticle catalysts. For more information on recent and current research projects, please see here.