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Title: 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.

Authors:
 [1];  [2]; ORCiD logo [3];  [4];  [5]; ORCiD logo [2]
  1. College of Architecture and Environment; Sichuan University; P. R. China; Department of Chemistry and the Institute for Computational Engineering and Sciences; The University of Texas at Austin
  2. Department of Chemistry and the Institute for Computational Engineering and Sciences; The University of Texas at Austin; Austin; USA
  3. Department of Chemistry and the Institute for Computational Engineering and Sciences; The University of Texas at Austin; Austin; USA; Institute of New Energy and Low Carbon Technology
  4. College of Architecture and Environment; Sichuan University; P. R. China
  5. Environmental Management Research Institute; National Institute of Advanced Industrial Science and Technology; Ibaraki 305-5869; Japan
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE
OSTI Identifier:
1492847
DOE Contract Number:  
FG02-13ER16428; SC0010576
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Volume: 20; Journal Issue: 11; Journal ID: ISSN 1463-9076
Country of Publication:
United States
Language:
English

Citation Formats

Liu, Yulu, Li, Hao, Cen, Wanglai, Li, Jianjun, Wang, Zhengming, and Henkelman, Graeme. A computational study of supported Cu-based bimetallic nanoclusters for CO oxidation. United States: N. p., 2018. Web. doi:10.1039/c7cp08578h.
Liu, Yulu, Li, Hao, Cen, Wanglai, Li, Jianjun, Wang, Zhengming, & Henkelman, Graeme. A computational study of supported Cu-based bimetallic nanoclusters for CO oxidation. United States. doi:10.1039/c7cp08578h.
Liu, Yulu, Li, Hao, Cen, Wanglai, Li, Jianjun, Wang, Zhengming, and Henkelman, Graeme. Mon . "A computational study of supported Cu-based bimetallic nanoclusters for CO oxidation". United States. doi:10.1039/c7cp08578h.
@article{osti_1492847,
title = {A computational study of supported Cu-based bimetallic nanoclusters for CO oxidation},
author = {Liu, Yulu and Li, Hao and Cen, Wanglai and Li, Jianjun and Wang, Zhengming and Henkelman, Graeme},
abstractNote = {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.},
doi = {10.1039/c7cp08578h},
journal = {Physical Chemistry Chemical Physics},
issn = {1463-9076},
number = 11,
volume = 20,
place = {United States},
year = {2018},
month = {1}
}

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