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

Physical Chemistry Chemical Physics : PCCP
Yulu LiuGraeme Henkelman

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 Cu3Pt7and Cu3Rh7via the O2associative (OCOO) and dissociative mechanisms. We find that CO oxidation on Cu3Pt7proceeds via the O2dissociation pathway, while Cu3Rh7prefers 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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Citations

May 16, 2019·Physical Chemistry Chemical Physics : PCCP·Lauro Oliver Paz-BorbónJun Li
Nov 10, 2018·The Journal of Chemical Physics·Hao LiGraeme Henkelman

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Software Mentioned

Vienna ab initio simulation package ( VASP )

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