Monatshefte für Chemie - Chemical Monthly

, Volume 149, Issue 8, pp 1349–1356 | Cite as

Investigation of carbon monoxide catalytic oxidation on vanadium-embedded graphene

  • Ji-Yu Tang
  • Jia-Sheng Shen
  • Lei Chen
  • Jia-Wei Jiang
  • Jia Lu
  • Xin Zhao
  • Guo-Liang Dai
Original Paper


Mechanistic aspects of the catalytic oxidation of CO over V-embedded graphene have been investigated by means of density functional theory calculations. Both doublet and quartet state potential energy surfaces are examined in detail. The present results show that the title reaction start with the activation of an oxygen molecule as: O2 → O2 act. The CO oxidation over the catalyst surface proceeds through the following elementary steps: (a) O2act + CO → CO2 + Oads; (b) Oads + CO → CO2. As all of the doublet species involved in the reaction lie below the quartet potential energy surface, the reaction is expected to occur over the doublet one more favorable. The V-embedded graphene shows good catalytic activity for the CO oxidation via the Eley–Rideal mechanism with a three-step route. The present results may be helpful in understanding the mechanism of CO oxidation over metal-decorated graphene and further experimental design of low-cost catalyst in CO emission.

Graphical abstract


DFT Reaction pathway Vanadium Graphene 



This work was supported by the National University of Innovative Pilot Projects (201610332014), Jiangsu Overseas Visiting Scholar program for University Prominent Young and Middle-aged Teachers and Presidents, and the National Science Foundations of China (21203135). The computing center for Fudan University and Compute Canada is thanked for computer time.

Supplementary material

706_2018_2181_MOESM1_ESM.docx (21 kb)
Supplementary material 1 (DOCX 20 kb)


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Copyright information

© Springer-Verlag GmbH Austria, part of Springer Nature 2018

Authors and Affiliations

  • Ji-Yu Tang
    • 1
  • Jia-Sheng Shen
    • 2
  • Lei Chen
    • 1
  • Jia-Wei Jiang
    • 1
  • Jia Lu
    • 1
  • Xin Zhao
    • 1
  • Guo-Liang Dai
    • 1
  1. 1.Jiangsu Key Laboratory for Environment Functional Materials, School of Chemistry, Biology and Material EngineeringSuzhou University of Science and TechnologySuzhouPeople’s Republic of China
  2. 2.Jiangsu Academy of Safety Science and TechnologyNanjingPeople’s Republic of China

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