Sensing of sulfur containing toxic gases with double transition metal carbide MXenes

Title
Sensing of sulfur containing toxic gases with double transition metal carbide MXenes
Publication Date
2023-06
Author(s)
Vovusha, H
Amorim, R G
Bae, H
Lee, S
Hussain, T
( author )
OrcID: https://orcid.org/0000-0003-1973-4584
Email: thussai3@une.edu.au
UNE Id une-id:thussai3
Lee, H.
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
Elsevier Ltd
Place of publication
United Kingdom
DOI
10.1016/j.mtchem.2023.101543
UNE publication id
une:1959.11/54983
Abstract

Sensing of sulfur containing gases, such as hydrogen sulfide (H2S) and sulfur dioxide (SO2 ), on double transition metal carbide MXenes has been studied by means of density functional theory calculations. It is found that both H2S and SO2 strongly physisorbed on M2 TiC2Tx (M = Mo, Cr; Tx = O, S, OH) mono-layers. The adsorption of H2S is stronger in the case of oxygen termination, (Mo2TiC2O2, Cr2TiC2O2), whereas SO2 has stronger adsorption on sulfur terminated (Mo2TiC2S2, Cr2TiC2S2) monolayers. Binding characteristics of H2S and SO2 are further confirmed with Bader charge transfer, density of states, and charge density differences. Using a statistical thermodynamic analysis, the sensing mechanism of H2S and SO2 is studied under varied pressures and temperature conditions. By means of non-equilibrium Green's function calculations, the sensitivities of H2S and SO2 on the Mo2TiC2S2 monolayer are found to be 16.3%, 10.3%, respectively, which showed promising sensing characteristics. Our results reveal that double transition metal carbide MXenes can be a potential candidate for the sensing of sulfur containing gases.

Link
Citation
Materials Today Chemistry, v.30, p. 1-10
ISSN
2468-5194
Start page
1
End page
10
Rights
Attribution 4.0 International

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