New Algorithms Illuminate Propane-to-Propylene Conversion Process

A team of researchers from the University of Rochester has made significant strides in understanding the conversion of propane to propylene, a crucial process for producing many everyday products. Their innovative algorithms reveal the atomic-level interactions that occur during this transformation, enhancing efficiency and potentially reducing costs for manufacturers.

In a study published on November 13, 2025, in the Journal of the American Chemical Society, researchers describe how nanoscale catalysts can streamline this chemical process. Previously, a 2021 study highlighted the potential of using tandem nanoscale catalysts to consolidate multiple steps into a single reaction, but the underlying mechanisms remained elusive.

Deciphering Catalytic Processes at the Atomic Level

The research team, led by assistant professor Siddharth Deshpande, focused on utilizing algorithms to analyze the complex chemistry involved in the catalytic reactions. “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 explained.

By refining their algorithms, Deshpande and his chemical engineering Ph.D. student, Snehitha Srirangam, conducted a comprehensive analysis of the metallic and oxide phases involved in the reaction. Their findings revealed unexpected behavior: the oxide selectively grows around defective metal sites, which is critical for the catalyst’s stability.

Implications for Future Chemical Production

This new understanding could revolutionize how companies approach the production of propylene and other industrial materials. According to Deshpande, leveraging this knowledge can lead to more strategic and efficient production methods, moving away from traditional trial-and-error techniques that have dominated the industry for decades.

“Our approach is very general and can open the doors to understanding many of these processes that have remained an enigma for decades,” Deshpande stated. He emphasized that while these chemical processes are widely used, the detailed mechanisms have been poorly understood until now.

The researchers believe their work not only sheds light on the propane-to-propylene conversion but also holds potential for other chemical reactions, such as methanol synthesis, which is essential for products ranging from paints to fuel cells.

With this breakthrough, the team at the University of Rochester is paving the way for advancements that could enhance the efficiency of numerous industrial processes, ultimately benefiting manufacturers and consumers alike.