Platinum is a widely used catalyst in industrial-scale reactions due to its high activity and stability. But platinum is scarce and the extraction methods are costly and time consuming, making it one of the most expensive elemental metals on Earth. This has spurred research into new catalytic materials and methods, including the use of nanoparticles as a means to reduce the quantity of materials needed.

In catalysis, the surface of the support material is where bonds in reactants are made and broken. Therefore, decreasing the particle size to increase the surface-to-volume ratio of the catalyst is an important avenue to explore for lower cost options. However, this area of research opens up a new set of challenges both experimentally and theoretically.

For this INCITE project, researchers from the SLAC National Accelerator Laboratory will carry out density functional theory simulations on Mira to develop models that can predict the structure and size of supported platinum and gold nanoparticles, and then correlate that data with catalytic functionality. Building on previous research efforts, the simulations will advance the understanding of catalysis by accounting for the support’s impact on the reactivity of metal catalyst particles.

The research team will also study the adhesion properties by simulating the interactions between metal particles of different sizes and a metal oxide support. These extremely computationally demanding tasks are only possible with access to supercomputers like Mira. The calculations will be performed with the highly scalable GPAW code, which will allow the researchers to use hundreds of thousands of cores on Mira.