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Journal of Structural Chemistry

, Volume 59, Issue 8, pp 1776–1783 | Cite as

Dft Study on the Co Catalytic Oxidation Reaction on Ptcu-Embedded Graphene

  • Y. C. Tong
  • Q. Y. WangEmail author
  • Z. Li
  • L. B. Yu
Article
  • 7 Downloads

Abstract

PtCu-embedded graphene (PtCu/graphene) is one of the high-efficiency catalysts in catalytic oxidation of CO. In this paper, CO catalytic oxidation on PtCu/graphene is studied by density functional theory. According to the calculation, the coadsorption configuration is more stable than the configuration of O2 or CO adsorption on PtCu/graphene. Thus, the reaction mechanism of catalytic CO oxidation is the LH mechanism, which proceeds via two steps with barrier energies of 0.21 eV and 0.52 eV, respectively. Compared with pure Pt/graphene and Cu/graphene, Pt mixed in Cu can lower the barrier energy, improving the catalytic activity. Therefore, the research of PtCu/graphene can provide a certain reference value and guidance for the study of another similar catalytic CO oxidation.

Keywords

catalytic CO oxidation density functional theory PtCu/graphene 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  1. 1.College of Chemistry and Chemical Engineering, Hexi UniversityKey Laboratory of Hexi Corridor Resources Utilization of GansuZhangyeP. R. China

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