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. This talk will detail our combined use of machine learning approaches, computational chemistry, and experimental synthesis, characterization, and catalytic testing to define active site requirements for selective hydrogenation catalysis. The combination of density functional theory methods, microkinetic modeling, and experimental studies will be used to demonstrate catalytic differences between isolated Pd monomer, Pd3 trimer, and Pd-M-Pd (M=Cu, Ag, Au) sites exposed in gamma-brass intermetallic systems. Following detailed analysis of this system, the development of a computational workflow to predictively design sites selective for a range of hydrogenation reactions will be discussed.

Intermetallic catalysts enable determination of active site requirements for selective hydrogenation

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ACS Spring 2023

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