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

Abstract

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 Cu₃Rh₇via the O₂ associative (OCOO) and dissociative mechanisms. We find that CO oxidation on Cu₃Pt₇ proceeds via the O₂ 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 Brønsted–Evans–Polanyi relationship, which provides a useful metric for the design of bi-functional alloyed catalysts.