Thermal Catalysis

Our computational work focuses on gaining a better understanding of chemical transformations and catalytic activity using ab initio methods and developing physically transparent models. Alloying allows tuning of the electronic and geometric structure of catalysts to enhance certain reactions or to inhibit side reactions. We have used density functional theory calculations to predict that nickel/tin alloys could limit carbon mobility on the surface thus improving coking tolerance in high-temperature fuel cells. We have also used density functional theory to show that Ag(100) surfaces are more selective toward the partial oxidation of ethylene compared to Ag(111), suggesting that nanostructures dominated by Ag(100) facets could improve selectivity. In both of these cases, we were able to successfully synthesize the appropriate catalytic structures and verify our model predictions. Current members working in this area include Chenggong Jiang.

Thermal catalysis often involves studying catalytic systems at elevated temperatures, where deactivation of catalysts and sometimes thermodynamics can severely limit the catalytic performance. Our lab aims to combine theoretical insights derived from modeling with engineering principles to develop innovative catalytic systems that can overcome these challenges. We showcased this in our recent work on co-designing a catalyst-membrane system for propane dehydrogenation (PDH) with unprecedented PDH activity that surpasses thermodynamic conversion limits. Other reactions that we are actively investigating include oxidative coupling of methane, ethylene epoxidation, and carbon monoxide oxidation. Current members working in this area include Shawn Lu, Shiuan-Bai Ann, Charles Zhao and Jeanne Zhang