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 9 2018
Accepted
09 11 2018
First published
09 11 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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