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

  • Carbon Letters
  • Abbr : Carbon Lett.
  • 2019, 29(4), pp.337-344
  • DOI : 10.1007/s42823-019-00038-8
  • Publisher : Korean Carbon Society
  • Research Area : Natural Science > Natural Science General > Other Natural Sciences General
  • Received : October 30, 2018
  • Accepted : January 31, 2019
  • Published : August 1, 2019

Dai Guoliang 1 Liu Jiahui 1 Qian Hui 1

1Suzhou University of Science and Technology

Accredited

ABSTRACT

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).

Citation status

This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2023-07-14)

Total Citation Counts(KCI+WOS) (8) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (8) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2023-10-01)

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