While single-atom alloys have shown strong catalytic performance for many reactions, the single-atom active site limits the tunability. Further, transition states or intermediates that coordinate to multiple surface atoms may require a larger active site. These issues would be addressed by creating active sites consisting of two different metal atoms embedded in a third host metal. Because of the large compositional space for these trimetallic surfaces, computational studies are crucial for guiding experimental work. We have screened a number of potential dual-atom alloys for their stability, and discovered many cases where the desired heterometallic dimer is more stable than either single atoms or homometallic dimers. We have also tested the chemical and electronic properties of these systems, and found unique properties, such as molecular-like electronic states, that do not occur in single-atom alloys or bulk alloys. Experimental synthesis and testing shows that these heterometallic dimers can indeed be created, and can have reactivity beyond single-atom alloys.

Dual-atom alloys: Computational design and experimental verification

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

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