The enormous complexity of heterogeneous catalysts means that <i>a priori</i> design of new catalytic materials is very rare. However, the well-defined nature of single-atom alloy catalysts has made unambiguous modelling with theory and surface science feasible. Herein we report the theory-led discovery of a RhCu single-atom alloy catalyst for propane dehydrogenation to propene. While Rh is not generally considered for alkane dehydrogenation, first-principles calculations revealed that Rh atoms disperse in Cu and exhibit low alkane C-H activation barriers. Surface science experiments confirmed these predictions, and together, these results informed the design of a highly active, selective and coke resistant RhCu nanoparticle catalyst that enables low-temperature non-oxidative propane dehydrogenation.

First-principles design of a single-atom–alloy propane dehydrogenation catalyst

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.