Public Abstract

DE-SC0020147: Data-Driven Discovery of Intermetallic Catalysts with Controlled Active Site Nuclearity

Award Status: Active

Institution: The Pennsylvania State University, University Park, PA
UEI: NPM2J7MSCF61
DUNS: 003403953

Most Recent Award Date: 09/22/2025
Number of Support Periods: 7
PM: Schwartz, Viviane

Current Budget Period: 09/15/2025 - 09/14/2026
Current Project Period: 09/15/2025 - 09/14/2028
PI: Janik, Michael

Supplement Budget Period: N/A

Public Abstract

Data-driven discovery of intermetallic catalysts with controlled active site nuclearity Michael J. Janik, Pennsylvania State University (Lead Principal Investigator) Robert M. Rioux, Pennsylvania State University (Principal Investigator) 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. Intermetallic 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 that allow for control of both the geometric and electronic structure of the active component. We integrate computation, synthesis, characterization, and catalytic testing with aims to 1) develop a series of computational tools and a workflow to design and discover selective active site metal arrangements, 2) execute this workflow to discover intermetallic catalysts for target reactions, and 3) use binary and ternary intermetallics, exposing defined active site compositions and structures, to determine the active site requirements to selectively hydrogenate specific unsaturated functionalities.

Data-driven discovery of intermetallic catalysts with controlled active site nuclearity

Michael J. Janik, Pennsylvania State University (Lead Principal Investigator)

Robert M. Rioux, Pennsylvania State University (Principal Investigator)

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. Intermetallic 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 that allow for control of both the geometric and electronic structure of the active component. We integrate computation, synthesis, characterization, and catalytic testing with aims to 1) develop a series of computational tools and a workflow to design and discover selective active site metal arrangements, 2) execute this workflow to discover intermetallic catalysts for target reactions, and 3) use binary and ternary intermetallics, exposing defined active site compositions and structures, to determine the active site requirements to selectively hydrogenate specific unsaturated functionalities.