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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 Cu3Rh7 via 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.

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Publication details

The article was received on 22 Dec 2017, accepted on 08 Feb 2018 and first published on 09 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP08578H
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Computational Study of Supported Cu-Based Bimetallic Nanoclusters for CO Oxidation

    Y. Liu, H. Li, W. Cen, J. Li, Z. Wang and G. Henkelman, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP08578H

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