Lee, Yongbum; Lee, Seunghan; Kim, Jongdeok; Bae, Hyeonhu; Park, Jusang; Park, Minwoo; Hussain, Tanveer; Lee, Hoonkyung

Author(s)

Lee, Yongbum

Lee, Seunghan

Kim, Jongdeok

Bae, Hyeonhu

Park, Jusang

Park, Minwoo

Hussain, Tanveer

Lee, Hoonkyung

Publication Date

2023

Abstract

Using first-principles calculations coupled with thermodynamic analysis, we have explored the sensing behavior of the two-dimensional MoSi2N4 (2D MSN) monolayer towards selected hazardous gas molecules, such as CO, CO2, NO, NO2, SO2, H2S, NH3, CH4, methanol (CH3OH), ethanol (C2H5OH), and acetone (C3H,6O). We find that the incident molecules bind weakly (0.13 to 0.36 eV) on pristine monolayer, however the adsorption energies improve significantly (0.38 to 0.86 eV) on the charged MSN monolayer because of the enhanced electrostatic interaction caused by appreciable charge transfers (0.36e to 0.67e). In particular, negatively charged MSN monolayers exhibit a substantial improvement in the adsorption of H2S and NH3, while both negatively and positively charged MSN monolayers showed enhanced adsorption towards NO and NO2. Appropriate adsorption energies are coupled with quantifiable changes in the electronic properties, and variation in the work function of MSN monolayer, which authenticate its potential as efficient nanosensor. Application of thermodynamic analysis further validate the reversible sensing characteristics of MSN monolayer at ambient conditions. Our findings show that gated MSN monolayers can serve as sensitive and selective nanosensors towards common pollutants.

Citation

FlatChem, v.42, p. 1-9

ISSN

2452-2627

Link

https://hdl.handle.net/1959.11/58646

Publisher

Elsevier BV

Title

Gated MoSi2N4 monolayer as a highly efficient nanosensor towards selected common pollutants

Type of document

Journal Article

Entity Type

Publication

Author(s)	Lee, Yongbum Lee, Seunghan Kim, Jongdeok Bae, Hyeonhu Park, Jusang Park, Minwoo Hussain, Tanveer Lee, Hoonkyung
Publication Date	2023
Abstract	<p>Using first-principles calculations coupled with thermodynamic analysis, we have explored the sensing behavior of the two-dimensional MoSi2N4 (2D MSN) monolayer towards selected hazardous gas molecules, such as CO, CO<sub>2</sub>, NO, NO<sub>2</sub>, SO<sub>2</sub>, H<sub>2</sub>S, NH<sub>3</sub>, CH<sub>4</sub>, methanol (CH<sub>3</sub>OH), ethanol (C<sub>2</sub>H<sub>5</sub>OH), and acetone (C<sub>3</sub>H,<sub>6</sub>O). We find that the incident molecules bind weakly (0.13 to 0.36 eV) on pristine monolayer, however the adsorption energies improve significantly (0.38 to 0.86 eV) on the charged MSN monolayer because of the enhanced electrostatic interaction caused by appreciable charge transfers (0.36e to 0.67e). In particular, negatively charged MSN monolayers exhibit a substantial improvement in the adsorption of H<sub>2</sub>S and NH<sub>3</sub>, while both negatively and positively charged MSN monolayers showed enhanced adsorption towards NO and NO<sub>2</sub>. Appropriate adsorption energies are coupled with quantifiable changes in the electronic properties, and variation in the work function of MSN monolayer, which authenticate its potential as efficient nanosensor. Application of thermodynamic analysis further validate the reversible sensing characteristics of MSN monolayer at ambient conditions. Our findings show that gated MSN monolayers can serve as sensitive and selective nanosensors towards common pollutants.</p>
Citation	FlatChem, v.42, p. 1-9
ISSN	2452-2627
Link	https://hdl.handle.net/1959.11/58646
Publisher	Elsevier BV
Title	Gated MoSi2N4 monolayer as a highly efficient nanosensor towards selected common pollutants
Type of document	Journal Article
Entity Type	Publication

Gated MoSi2N4 monolayer as a highly efficient nanosensor towards selected common pollutants

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