| Author(s) |
Vovusha, H
Amorim, R G
Bae, H
Lee, S
Hussain, T
Lee, H.
|
| Publication Date |
2023-06
|
| Abstract |
<p><p>Sensing of sulfur containing gases, such as hydrogen sulfide (H<sub>2</sub>S) and sulfur dioxide (SO<sub>2</sub> ), on double transition metal carbide MXenes has been studied by means of density functional theory calculations. It is found that both H<sub>2</sub>S and SO<sub>2</sub> strongly physisorbed on M<sub>2</sub> TiC<sub>2</sub>T<sub>x</sub> (M = Mo, Cr; T<sub>x</sub> = O, S, OH) mono-layers. The adsorption of H<sub>2</sub>S is stronger in the case of oxygen termination, (Mo<sub>2</sub>TiC<sub>2</sub>O<sub>2</sub>, Cr<sub>2</sub>TiC<sub>2</sub>O<sub>2</sub>), whereas SO<sub>2</sub> has stronger adsorption on sulfur terminated (Mo<sub>2</sub>TiC<sub>2</sub>S<sub>2</sub>, Cr<sub>2</sub>TiC<sub>2</sub>S<sub>2</sub>) monolayers. Binding characteristics of H<sub>2</sub>S and SO<sub>2</sub> are further confirmed with Bader charge transfer, density of states, and charge density differences. Using a statistical thermodynamic analysis, the sensing mechanism of H<sub>2</sub>S and SO<sub>2</sub> is studied under varied pressures and temperature conditions. By means of non-equilibrium Green's function calculations, the sensitivities of H<sub>2</sub>S and SO<sub>2</sub> on the Mo<sub>2</sub>TiC<sub>2</sub>S<sub>2</sub> 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.</p></p>
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| Citation |
Materials Today Chemistry, v.30, p. 1-10
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| ISSN |
2468-5194
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| Link | |
| Publisher |
Elsevier Ltd
|
| Rights |
Attribution 4.0 International
|
| Title |
Sensing of sulfur containing toxic gases with double transition metal carbide MXenes
|
| Type of document |
Journal Article
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| Entity Type |
Publication
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