Speeding Up Catalyst Discovery with MS-QuantEXAFS

[patricjfrenn]

Catalysts play a crucial role in numerous everyday processes, from baking bread to enhancing fuel production. Now, researchers at SLAC National Accelerator Laboratory have developed a tool to accelerate the discovery of single atom catalysts, a promising new class of these transformative substances.

For years, catalysts have quietly facilitated efficient and sustainable processes by lowering the energy required to transform raw materials into products or fuels. Single atom catalysts, which disperse individual metal atoms onto a support to maximize efficiency, have emerged as a potential breakthrough. To optimize these catalysts, researchers need to understand how the structure of active sites—where chemical reactions occur—affects their activity.

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In a major advancement, researchers from Stanford Synchrotron Radiation Lightsource (SSRL) and the University of California, Davis, developed a software tool that significantly reduces the time required to analyze the structure of active sites in single atom catalysts. The results of this work were published in Chemistry-Methods.

Traditional methods rely on metal nanoparticles, with only surface atoms acting as active sites during catalysis. However, to increase the utilization of metal atoms, single atom catalysts have been proposed. To better understand the structure of these active sites, the team used platinum atoms on a magnesium oxide support as a case study. Lead author Rachita Rana utilized extended X-ray absorption fine structure (EXAFS) spectroscopy to analyze the surrounding environment of the atoms.

The process of evaluating EXAFS data is typically slow, requiring researchers to evaluate many candidate structures before selecting the best fit. Rana’s solution, MS-QuantEXAFS, automates the process by combining EXAFS data with theoretical calculations, reducing analysis time from months to overnight on a local computer.

The team plans to release MS-QuantEXAFS to the scientific community, recognizing its potential value to catalysis researchers. “This tool offers great promise for catalysis research,” said Rana. Co-author Simon R. Bare added that it will also be included in training programs to educate the next generation of researchers.