Jump to main content
Jump to site search


Rh-doped MoSe2 as toxic gas scavenger: A first-principles study

Abstract

Using first-principles theory, we investigated the most stable configuration for Rh dopant onto MoSe2 monolayer, and the interaction of Rh-doped MoSe2 (Rh-MoSe2) monolayer with four toxic gases (CO, NO, NO and SO) to exploit the potential application of Rh-MoS2 monolayer as gas sensor or adsorbent. Based on adsorption behavior comparison with other 2D adsorbents and desorption behavior analysis, we assume that Rh-MoSe2 monolayer is a desirable adsorbent for CO, NO and NO2 storage or removal given the larger adsorption energy (Ead) of -2.00, -2.56 and -1.88 eV, respectively, compared with other materials. In the meanwhile, Rh-MoSe2 monolayer is a good sensing material for SO2 detection according to its desirable adsorption and desorption behaviors upon target molecule. Our theoretical calculation would provide a first insight into the TM-doping effect on the structural and electronic properties of MoSe2 monolayer, and shed light on the application of Rh-MoSe2 towards sensing or disposal of common toxic gases.

Back to tab navigation

Publication details

The article was received on 22 Sep 2018, accepted on 09 Nov 2018 and first published on 09 Nov 2018


Article type: Paper
DOI: 10.1039/C8NA00233A
Citation: Nanoscale Adv., 2019, Accepted Manuscript
  • Open access: Creative Commons BY license
  •   Request permissions

    Rh-doped MoSe2 as toxic gas scavenger: A first-principles study

    H. Cui, G. Zhang, X. Zhang and J. Tang, Nanoscale Adv., 2019, Accepted Manuscript , DOI: 10.1039/C8NA00233A

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements