Supercomputer discovery key to making clean fuel with carbon dioxide

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Researchers are one step closer to the goal of turning carbon dioxide into fuel, having developed a way to identify a group of ‘single atom’ catalysts using a supercomputer. 

Australian researchers from Queensland University of Technology’s (QUT) centre for materials science contributed to the international study findings, which were published in the journal Nature Communications on Wednesday.

Six metals including nickel, niobium, palladium, rhenium, rhodium, zirconium were identified by the study to be effective catalysts for a reaction to convert carbon dioxide into sustainable and clear energy sources. The identification was made possible by work done by an international study group using a supercomputer’s theoretical modelling. 

According to QUT’s Associate Professor Liangzhi Kou, one of the lead researchers, the theoretical modelling looked at how single atoms of the metals would react with two-dimensional pieces of ferroelectric materials (which have two faces with a negative and positive charge respectively). Kou explained that the different charges on each face could be reversed when a voltage was applied. 

“Carbon dioxide (CO2) is the main reason [for] global warming due to the greenhouse effect — to convert it into chemical fuels is not only important for our environments, but also helpful to solve the energy crisis,” Kou said. 

“[This research] means we for the first time developed the abilities to speed up or slow down, even switch off the chemical reaction.”

Using national computational infrastructure based at ANU, the modelling was able to show that adding the atom of the catalyst metal to the ferroelectric material resulted in a greenhouse gas being converted into what academics call a ‘desired chemical fuel’ or clean energy. 

“We have designed a special chemical catalyst — it can convert the greenhouse gas CO2 into the desired chemical fuels. The conversion efficiency can be controlled using a feasible approach,” Kou said.

Professor Kou said the new findings could one day lead to a way of adding a coating to engines or industrial systems, which was capable of converting carbon dioxide instead of releasing more of the gas into the atmosphere.

He added that the long-term goal for his team was to find ways of making CO2 conversions like this into clean energy sources. 

Kou’s colleagues from the QUT school of mechanical, medical and process engineering, as well as the school of chemistry and physics, included first author Professor Aijun Du, Associate Professor Liangzhi Kou and Professor Yuantong Gu.