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

H Vovusha; R G Amorim; H Bae; S Lee; T Hussain; H. Lee

doi:10.1016/j.mtchem.2023.101543

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

H Vovusha
, R G Amorim
, H Bae
, S Lee
, T Hussain
, H. Lee

Physics & Electronics

Research output: Contribution to journal › Article › peer-review

32 Citations (Scopus)

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.

Original language	English
Article number	101543
Pages (from-to)	1-10
Journal	Materials Today Chemistry
Volume	30
Early online date	24 Apr 2023
DOIs	https://doi.org/10.1016/j.mtchem.2023.101543
Publication status	Published - Jun 2023

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@article{8a2fc8f7cc494d4cafe5119a2a8b6919,

title = "Sensing of sulfur containing toxic gases with double transition metal carbide MXenes",

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.",

author = "H Vovusha and Amorim, \{R G\} and H Bae and S Lee and T Hussain and H. Lee",

year = "2023",

month = jun,

doi = "10.1016/j.mtchem.2023.101543",

language = "English",

volume = "30",

pages = "1--10",

journal = "Materials Today Chemistry",

issn = "2468-5194",

publisher = "Elsevier Ltd",

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T1 - Sensing of sulfur containing toxic gases with double transition metal carbide MXenes

AU - Vovusha, H

AU - Amorim, R G

AU - Bae, H

AU - Lee, S

AU - Hussain, T

AU - Lee, H.

PY - 2023/6

Y1 - 2023/6

N2 - 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.

AB - 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.

U2 - 10.1016/j.mtchem.2023.101543

DO - 10.1016/j.mtchem.2023.101543

M3 - Article

SN - 2468-5194

VL - 30

SP - 1

EP - 10

JO - Materials Today Chemistry

JF - Materials Today Chemistry

M1 - 101543

ER -

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

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