(115c) Intermetallics for Catalytic Active Site Design

Catalysis research seeks to connect the composition and structure of active sites to the catalytic activity and selectivity to desired products. Intermetallics – multi-metal systems with a well-defined arrangement of the metal atom – offer a platform to control active site structure and composition. In this talk, I will detail our combined use of density functional theory (DFT) and microkinetic modeling (MKM), high throughput and machine learning approaches, together with experiment to design active sites for selective hydrogenation reactions. The combination of DFT, MKM, and experimental studies will be used to attribute hydrogenation activity and selectivity to local site geometric and electron structure for binary and ternary intermetallics. The development of a high throughput, machine learning enabled computational workflow to predictively design sites selective for a range of hydrogenation reactions will be discussed.