Led by Assistant Professor Siddharth Deshpande at the University of Rochester, a research team has developed a computational approach that sheds light on how nanoscale catalysts convert propane into propylene, one of the most widely used building blocks in the chemical industry. By combining new algorithms with atomic-scale analysis, the work provides a clearer explanation of why certain catalysts are both efficient and stable, addressing a long-standing gap between industrial practice and fundamental understanding.
Srirangam, S., & Deshpande, S. (2025). Site-Selective Oxide Rearrangement in a Tandem Metal–Metal Oxide Catalyst Improves Selectivity in Oxidative Dehydrogenation of Propane. Journal of the American Chemical Society, 147(45), 41727–41737. https://doi.org/10.1021/jacs.5c13571
Propylene is a key precursor for products such as packaging materials, textiles, automotive components, and household plastics. Industrially, it is often produced through energy-intensive processes that generate significant byproducts. In recent years, tandem catalysts made of metals and metal oxides at the nanoscale have shown promise in simplifying this conversion by merging multiple reaction steps into one. While these systems have demonstrated improved efficiency, the precise atomic interactions responsible for their performance have remained poorly understood.
Assistant Professor Siddharth Deshpande at the University of Rochester stated,
“Our approach is very general and can open the doors to understand many of these processes that have remained an enigma for decades. We know these processes work, and we produce tons of these chemicals, but we have much to learn about why exactly they’re working.”
The University of Rochester team focused on this unresolved question by designing algorithms capable of sorting through the many possible atomic configurations that exist on catalyst surfaces during a reaction. Rather than examining isolated snapshots, the approach tracks how metallic and oxide phases evolve and interact over time as propane is converted to propylene. This allowed the researchers to narrow their analysis to the most relevant atomic arrangements without relying on trial-and-error assumptions.
Their findings show that oxide species consistently form around defective metal sites on the catalyst surface. These defects, often seen as imperfections, play a stabilizing role by anchoring the oxide in specific locations. Even though the oxide can adopt different chemical compositions during the reaction, its preference for these defect sites remains consistent. This selective arrangement helps maintain catalyst performance while improving reaction selectivity toward propylene.
This behavior helps explain why tandem metal–metal oxide catalysts can sustain high efficiency under demanding reaction conditions. The oxide does not simply coat the surface uniformly. Instead, it reorganizes in response to changes in the metal phase, reinforcing active sites that favor the desired chemical pathway while limiting side reactions that reduce yield or shorten catalyst lifespan.
Beyond propane dehydrogenation, the researchers emphasize that the algorithms themselves may be the most transferable outcome of the work. Many industrial catalytic processes rely on materials whose atomic-scale behavior is only partially understood. The same computational framework could be applied to reactions such as methanol synthesis, hydrogen production, or other large-scale chemical transformations where metals and oxides coexist and change dynamically.
The study also reflects a broader shift in chemical engineering research away from empirical optimization and toward data-driven design. By systematically identifying which atomic features matter most, engineers can begin to design catalysts with specific functions in mind rather than relying on incremental improvements guided by experience alone.
Published in the Journal of the American Chemical Society, the work provides a practical bridge between theory and application. It offers industry a clearer explanation for why certain catalyst systems work as well as they do, and it gives researchers a toolset for exploring reactions that have remained chemically opaque despite decades of use.
As demand grows for cleaner and more efficient chemical manufacturing, understanding the atomic logic of catalytic processes will be increasingly important. This study suggests that with the right algorithms, even complex industrial reactions can be examined in a structured and predictive way, opening the door to more deliberate design of the materials that underpin modern manufacturing.
Adrian graduated with a Masters Degree (1st Class Honours) in Chemical Engineering from Chester University along with Harris. His master’s research aimed to develop a standardadised clean water oxygenation transfer procedure to test bubble diffusers that are currently used in the wastewater industry commercial market. He has also undergone placments in both US and China primarely focused within the R&D department and is an associate member of the Institute of Chemical Engineers (IChemE).
