Industrial processes and the combustion of fossil fuels have well-established detrimental impacts on public health and the environment. To help lessen these processes’ contributions to climate change and environmental pollution, a team of international researchers with a wide variety of expertise are investigating new materials needed to help clean up industrial activities and reduce emissions through carbon removal.  

Researchers from the University of New South Wales (UNSW) started by exploring ways to produce specific novel materials in their laboratories. These materials were aimed at removing harmful carbon monoxide produced in industrial combustion processes. They then worked with a wider team of experts to characterise and fully understand the materials. Computational modelling was conducted on NCI’s Gadi supercomputer, as well as other supercomputing centres around the world. A significant amount of molecular modelling and intensive calculations were needed to learn about the formation and reaction processes of the new materials.  

Stable configuration of a single Platinum atom on a Ruthenium surface, calculated by energy minimisation.
Stable configuration of a single Platinum atom on a Ruthenium surface, calculated by energy minimisation.

NCI Director and collaborator in the study Professor Sean Smith said, “High-performance computing (HPC) has played an incredibly important role in the team’s research. Developing new materials can be a slow and expensive process. The supercomputers allowed us to run dynamic molecular simulations and perform fast calculations and measurements with exquisite precision”. 

As outlined in the 2015 Paris Agreement, carbon capture and storage is one of the technological strategies deployed to help achieve the world’s net-zero carbon emissions goals by 2050. Other potential benefits include generating energy and fuel from stored carbon dioxide and helping to improve plastic recycling.

The findings from this research have offered an opportunity for the future improvement and development of novel materials for industrial clean-up. The catalytic carbon dioxide transformation capabilities of the materials in this study could be used to clean up combustion from a range of industrial activities, leading to a more sustainable future.  

Professor Smith said, “It’s exciting to see the research team accelerating research in carbon capture through HPC and also demonstrating that impactful modern science requires an integrated multidisciplinary approach and collaboration across institutions.” 

The research paper A single-Pt-atom-on-Ru-nanoparticle electrocatalyst for CO-resilient methanol oxidation, published in Nature Catalysis, is available here.