Data-Driven Discovery of Intermetallic Catalysts with Controlled Active Site Nuclearity

This project will continue the development of an integrated computational and experimental workflow that predicts active site structures for selective catalysis, discovers novel intermetallic structures and compositions to expose well-defined active sites, and evaluates their stability and catalytic performance. Intermetallics compounds arrange multiple atom types into an ordered periodic structure, precisely controlling their arrangement. We use intermetallics combining a minority late transition metal as an active component with a late-transition metal or metalloid host, exposing 'isolated' active sites with well-defined geometry, nuclearity and composition of the active component. We integrate computation, synthesis, characterization, and catalytic testing towards two objectives in intermetallic catalyst design. The first is to develop a series of computational tools and a workflow to design and discover selective active site metal arrangements, considering both known and unknown intermetallics. The second is to use binary and ternary intermetallics, exposing defined active site compositions and structures, to determine the active site requirements to selectively hydrogenate specific unsaturated functionalities.