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Rh-doped carbon nanotubes as a superior media for the adsorption of O2 and O3 molecules: a density functional theory study

  • Carbon Letters
  • Abbr : Carbon Lett.
  • 2018, 28(1), pp.55-59
  • Publisher : Korean Carbon Society
  • Research Area : Natural Science > Natural Science General > Other Natural Sciences General

Hao Cui 1 Xiaoxing Zhang 1 Qiang Yao 2 Yulong Miao 2 Ju Tang 3

1Chongqing University
2Chongqing Electric Power Science Academy of State Grid
3Wuhan University

Accredited

ABSTRACT

Transition-metal-embedded carbon nanotubes (CNTs) have been accepted as a novel type of sensing material due to the combined advantage of the transition metal, which possesses good catalytic behavior for gas interaction, and CNTs, with large effective surface areas that present good adsorption ability towards gas molecules. In this work, we simulate the adsorption of O2 and O3 onto Rh-doped CNT in an effort to understand the adsorbing behavior of such a surface. Results indicate that the proposed material presents good adsorbing ability and capacities for these two gases, especially O3 molecules, as a result of the relatively large conductivity changes. The frontier molecular orbital theory reveals that the conductivity of Rh-CNT would undergo a decrease after the adsorption of two such oxidizing gases due to the lower electron activity and density of this media. Our calculations are meaningful as they can supply experimentalists with potential sensing material prospects with which to exploit chemical sensors.

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) (11) 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 (11) 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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