Researchers at the University of Rochester have decoded the atomic-level mechanisms behind catalysts that convert propane into propylene, a key material for plastics and other products. Their algorithms revealed unexpected oxide behaviors that stabilize the reaction by clustering around defective metal sites. The findings, published in the Journal of the American Chemical Society, could improve industrial processes like methanol synthesis.
Propylene, essential for items like plastic bottles and outdoor furniture, is produced by converting propane using catalysts. A 2021 study in Science demonstrated that tandem nanoscale catalysts could combine multiple steps into one reaction, boosting yield and cutting costs. However, the atomic details of this process were unclear, limiting its application to other reactions.
To address this, Siddharth Deshpande, an assistant professor in the Department of Chemical and Sustainability Engineering at the University of Rochester, and his PhD student Snehitha Srirangam developed algorithms to analyze the complex chemistry. These tools screen numerous possibilities at catalytic active sites, focusing on key interactions as materials shift between states.
"There are so many different possibilities of what's happening at the catalytic active sites, so we need an algorithmic approach to very easily yet logically screen through the large amount of possibilities that exist and focus on the most important ones," Deshpande said. Their analysis showed that oxides form selectively around defective metal sites, stabilizing the catalyst despite varying compositions.
This site-selective oxide rearrangement improves selectivity in the oxidative dehydrogenation of propane, as detailed in their study titled "Site-Selective Oxide Rearrangement in a Tandem Metal–Metal Oxide Catalyst Improves Selectivity in Oxidative Dehydrogenation of Propane," published in the Journal of the American Chemical Society (2025; 147 (45): 41727, DOI: 10.1021/jacs.5c13571).
Deshpande noted the broader impact: "Our approach is very general and can open the doors to understand many of these processes that have remained an enigma for decades." The insights could reduce reliance on trial-and-error in producing industrial chemicals, including those for paints and fuel cells.