A computational study of supported Cu-based bimetallic nanoclusters for CO oxidation.

In this study, we used DFT calculations to investigate the bi-functional nature of Cu-based alloy nanoclusters (NCs) supported on CeO2(111) for CO oxidation. More specifically, we studied the reaction pathways on Cu3Pt7 and Cu3Rh7 via the O-2 associative (OCOO) and dissociative mechanisms. We find that CO oxidation on Cu3Pt7 proceeds via the O-2 dissociation pathway, while Cu3Rh7 prefers the OCOO mechanism. Combined with our previous results on Cu3Au7, we find that bi-functional CO oxidation on Cu-based alloys follows a Bronsted-Evans-Polanyi relationship, which provides a useful metric for the design of bi-functional alloyed catalysts.