Ru-Doped Single Walled Carbon Nanotubes as Sensors for SO2 and H2S Detection

Kugan Kuganathan, Alexander Chroneos

    Research output: Contribution to journalArticlepeer-review

    13 Citations (Scopus)
    96 Downloads (Pure)


    Carbon nanotubes are of great interest for their ability to functionalize with atoms for adsorbing toxic gases such as CO, NO, and NO2. Here, we use density functional theory in conjunction with dispersion correction to examine the encapsulation and adsorption efficacy of SO2 and H2S molecules by a (14,0) carbon nanotube and its substitutionally doped form with Ru. Exoergic encapsulation and adsorption energies are calculated for pristine nanotubes. The interaction of molecules with pristine nanotube is non-covalent as confirmed by the negligible charge transfer. The substitutional doping of Ru does not improve the encapsulation significantly. Nevertheless, there is an important enhancement in the adsorption of molecules by Ru-doped (14,0) nanotube. Such strong adsorption is confirmed by the strong chemical interaction between the nanotube and molecules. The promising feature of Ru-doped nanotubes can be tested experimentally for SO2 and H2S gas sensing.
    Original languageEnglish
    Article number120
    Pages (from-to)1-11
    Number of pages11
    Issue number6
    Publication statusPublished - 24 May 2021

    Bibliographical note

    This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license


    • SWNT
    • sensor
    • DFT
    • encapsulation
    • charge transfer
    • Encapsulation
    • Charge transfer
    • Sensor

    ASJC Scopus subject areas

    • Analytical Chemistry
    • Physical and Theoretical Chemistry


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