Scientists have mapped the atomic interactions that make nanoscale catalysts so effective at converting propane into propylene.
The discovery highlights a stabilizing oxide pattern that could guide improved industrial production methods.
Propane’s Transformation Into Propylene
Many everyday goods, including plastic squeeze bottles and outdoor furniture, depend on a chemical process that converts propane into propylene. A 2021 report in Science showed that chemists could use tandem nanoscale catalysts to merge several stages of this conversion into a single reaction—a method that raises efficiency and reduces costs for manufacturers. However, the precise atomic activity behind this combined process was still unknown, which made it difficult to extend the method to other major industrial reactions.
Algorithms Uncover Atomic-Level Details
Scientists at the University of Rochester created algorithms that highlight the atomic-scale features guiding the reaction when nanoscale catalysts convert propane into propylene. Their findings, published in the Journal of the American Chemical Society, describe the complex interplay of materials that shift between multiple states during the reaction.
“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,” says Siddharth Deshpande, an assistant professor in the Department of Chemical and Sustainability Engineering. “We refined our algorithms and used them to do a very detailed analysis of the metallic phase and oxide phase driving this very complex reaction.”
Oxide Behavior and Catalyst Stability
During their investigation, Deshpande and chemical engineering PhD student Snehitha Srirangam uncovered unexpected patterns. They observed that the oxide in the reaction tended to form around defective metal sites in a highly selective way, a feature that played a crucial role in keeping the catalyst stable.
Even though the oxide can appear in several chemical compositions, it consistently remained positioned around those defective metal sites.
Expanding the Approach to Other Industrial Reactions
Deshpande says this deeper understanding, along with the team’s algorithmic tools, can help scientists examine the atomic structures of other important reactions, including methanol synthesis that supports products ranging from paints to fuel cells. He believes that over time, this knowledge could guide companies toward more efficient strategies for producing propylene and other industrial chemicals so they can move away from the trial-and-error methods commonly used today.
“Our approach is very general and can open the doors to understand many of these processes that have remained an enigma for decades,” says Deshpande. “We know these processes work, and we produce tons of these chemicals, but we have much to learn about why exactly they’re working.”
Reference: “Site-Selective Oxide Rearrangement in a Tandem Metal–Metal Oxide Catalyst Improves Selectivity in Oxidative Dehydrogenation of Propane” by Snehitha Srirangam and Siddharth Deshpande, 28 October 2025, Journal of the American Chemical Society.
DOI: 10.1021/jacs.5c13571
Never miss a breakthrough: Join the SciTechDaily newsletter.
Follow us on Google and Google News.
1 Comment
We need more plastic rubbish like we need a hole in out bowel.