CO catalytic oxidation over graphene with double vacancy-embedded molybdenum: a DFT investigation

  • Guoliang DaiEmail author
  • Jiahui Liu
  • Hui Qian
Original Article


Based on the M06-2X density functional, the catalytic oxidation of CO by O2 over Mo-embedded graphene was investigated in detail. The model with molybdenum atom embedded in double vacancy (DV) in a graphene sheet was considered. It is found that the complete CO oxidation reactions over Mo-DV-graphene include a two-step process, in which the first step prefers to Langmuir–Hinshelwood mechanism and followed the progress of CO oxidation with a remaining atomic Otop. Compared with the structure of Mo atom decorated at the single carbon vacancy on graphene (Mo-SV-graphene), the catalytic activity of Mo-DV-graphene is weaker. The present results imply that the catalytic activity of Mo-embedded graphene for CO oxidation can be improved by increasing the ratio of single vacancy (SV).


Catalyst Oxidation Bonding Doping 



This work was supported by the National Science Foundations of China (21203135). The computing center for Fudan University and Compute Canada are thanked for computer time.

Compliance with ethical standards

Conflict of interest

No potential conflict of interest relevant to this article was reported.


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Copyright information

© Korean Carbon Society 2019

Authors and Affiliations

  1. 1.Jiangsu Key Laboratory for Environment Functional Materials, School of Chemistry Biology and Material EngineeringSuzhou University of Science and TechnologySuzhouChina

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