Issue 2, 2019

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

Abstract

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

Graphical abstract: Rh-doped MoSe2 as a toxic gas scavenger: a first-principles study

Article information

Article type
Paper
Submitted
22 Sept. 2018
Accepted
09 Nov. 2018
First published
09 Nov. 2018
This article is Open Access
Creative Commons BY license

Nanoscale Adv., 2019,1, 772-780

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

H. Cui, G. Zhang, X. Zhang and J. Tang, Nanoscale Adv., 2019, 1, 772 DOI: 10.1039/C8NA00233A

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