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B-doped C3N monolayer: a robust catalyst for oxidation of carbon monoxide

  • Mehdi D. EsrafiliEmail author
  • Safa Heydari
Regular Article
  • 17 Downloads

Abstract

The catalytic oxidation of carbon monoxide (CO) on B-doped C3N nanosheet is investigated by first-principle density functional theory calculations. According to our results, the incorporation of a B atom can induce a noticeable charge redistribution into C3N monolayer, which results in the enhancement of O2 adsorption. The activation energy for the rate-determining step of CO + O2 reaction via the Langmuir–Hinshelwood (LH) mechanism is calculated to be 0.32 eV, which is 0.24 eV smaller than that of the Eley–Rideal (ER) mechanism. This can be mainly related to the more favorable CO-5σ → O2-2π* orbital interaction in the former mechanism, which facilitates the formation of OCOO intermediate over B-doped C3N. The results of this study provide a theoretical evidence for the potential of B-doped C3N as a novel and metal-free catalyst in the CO oxidation reaction.

Keywords

C3N nanosheet CO oxidation Graphene DFT Doping 

Notes

Supplementary material

214_2019_2444_MOESM1_ESM.doc (2.2 mb)
Supplementary material 1 (DOC 2210 kb)

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© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of ChemistryFaculty of Basic SciencesMaraghehIran

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