Panigrahi, Puspamitra; Pal, Yash; Pal Kaur, Surinder; Vovusha, Hakkim; Bae, Hyeonhu; Nazir, Shahid; Lee, Hoonkyung; Panigrahi, Akshay; Hussain, Tanveer

Author(s)

Panigrahi, Puspamitra

Pal, Yash

Pal Kaur, Surinder

Vovusha, Hakkim

Bae, Hyeonhu

Nazir, Shahid

Lee, Hoonkyung

Panigrahi, Akshay

Hussain, Tanveer

Publication Date

2024-12-16

Abstract

In this study, we investigate the adsorption and sensing capabilities of pristine (MoSi2N4) and nitrogen-vacancy induced (MoSi2N4−VN) monolayers towards five potential lung cancer volatile organic compounds (VOCs), such as 2,3,4-trimethylhexane (C9H20), 4-methyloctane (C9H20), o-toluidine (C7H9N), Aniline (C6H7N), and Ethylbenzene (C8H10). Spin-polarized density functional theory (DFT) calculations reveal that MoSi2N4 weakly adsorb the mentioned VOCs, whereas the introduction of nitrogen vacancies significantly enhances the adsorption energies (Eads), both in gas phase and aqueous medium. The MoSi2N4−VN monolayers exhibit a reduced bandgap and facilitate charge transfer upon VOCs adsorption, resulting in enhanced Eads values of 0.83, 0.76, 0.49, 0.61, and 0.50 eV for 2,3,4-trimethylhexane, 4-methyloctane, o-toluidine, Aniline, and Ethylbenzene, respectively. Bader charge analysis and spin-polarized density of states (SPDOS) elucidate the charge redistribution and hybridization between MoSi2N4−VN and the adsorbed VOCs. The work function of MoSi2N4−VN is significantly reduced upon VOCs adsorption due to induced dipole moments, enabling smooth charge transfer and selective VOCs sensing. Notably, MoSi2N4−VN monolayers exhibit sensor responses ranging from 16.2% to 26.6% towards the VOCs, with discernible selectivity. Importantly, the recovery times of the VOCs desorption is minimal, reinforcing the suitability of MoSi2N4−VN as a rapid, and reusable biosensor platform for efficient detection of lung cancer biomarkers. Thermodynamic analysis based on Langmuir adsorption model shows improved adsorption and detection capabilities MoSi2N4−VN under diverse operating conditions of temperatures and pressures.

Citation

Chemistry - An Asian Journal, 19(24), p. 1-12

ISSN

1861-471X

1861-4728

Link

https://hdl.handle.net/1959.11/63963

Publisher

Wiley-VCH Verlag GmbH & Co KGaA

Title

Rapid Detection of Explicit Volatile Organic Compounds for Early Diagnosis of Lung Cancer Using MoSi2N4 Monolayer

Type of document

Journal Article

Entity Type

Publication

Author(s)	Panigrahi, Puspamitra Pal, Yash Pal Kaur, Surinder Vovusha, Hakkim Bae, Hyeonhu Nazir, Shahid Lee, Hoonkyung Panigrahi, Akshay Hussain, Tanveer
Publication Date	2024-12-16
Abstract	<p>In this study, we investigate the adsorption and sensing capabilities of pristine (MoSi2N4) and nitrogen-vacancy induced (MoSi<sub>2</sub>N<sub>4</sub>−V<sub>N</sub>) monolayers towards five potential lung cancer volatile organic compounds (VOCs), such as 2,3,4-trimethylhexane (C<sub>9</sub>H<sub>20</sub>), 4-methyloctane (C<sub>9</sub>H<sub>20</sub>), o-toluidine (C<sub>7</sub>H<sub>9</sub>N), Aniline (C<sub>6</sub>H<sub>7</sub>N), and Ethylbenzene (C<sub>8</sub>H<sub>10</sub>). Spin-polarized density functional theory (DFT) calculations reveal that MoSi<sub>2</sub>N<sub>4</sub> weakly adsorb the mentioned VOCs, whereas the introduction of nitrogen vacancies significantly enhances the adsorption energies (<i>E<sub>ads</sub></i>), both in gas phase and aqueous medium. The MoSi<sub>2</sub>N<sub>4</sub>−V<sub>N</sub> monolayers exhibit a reduced bandgap and facilitate charge transfer upon VOCs adsorption, resulting in enhanced <i>E<sub>ads</sub></i> values of 0.83, 0.76, 0.49, 0.61, and 0.50 eV for 2,3,4-trimethylhexane, 4-methyloctane, o-toluidine, Aniline, and Ethylbenzene, respectively. Bader charge analysis and spin-polarized density of states (SPDOS) elucidate the charge redistribution and hybridization between MoSi<sub>2</sub>N<sub>4</sub>−V<sub>N</sub> and the adsorbed VOCs. The work function of MoSi<sub>2</sub>N<sub>4</sub>−V<sub>N</sub> is significantly reduced upon VOCs adsorption due to induced dipole moments, enabling smooth charge transfer and selective VOCs sensing. Notably, MoSi<sub>2</sub>N<sub>4</sub>−V<sub>N</sub> monolayers exhibit sensor responses ranging from 16.2% to 26.6% towards the VOCs, with discernible selectivity. Importantly, the recovery times of the VOCs desorption is minimal, reinforcing the suitability of MoSi<sub>2</sub>N<sub>4</sub>−V<sub>N</sub> as a rapid, and reusable biosensor platform for efficient detection of lung cancer biomarkers. Thermodynamic analysis based on Langmuir adsorption model shows improved adsorption and detection capabilities MoSi<sub>2</sub>N<sub>4</sub>−V<sub>N</sub> under diverse operating conditions of temperatures and pressures.</p>
Citation	Chemistry - An Asian Journal, 19(24), p. 1-12
ISSN	1861-471X 1861-4728
Link	https://hdl.handle.net/1959.11/63963
Publisher	Wiley-VCH Verlag GmbH & Co KGaA
Title	Rapid Detection of Explicit Volatile Organic Compounds for Early Diagnosis of Lung Cancer Using MoSi2N4 Monolayer
Type of document	Journal Article
Entity Type	Publication

Rapid Detection of Explicit Volatile Organic Compounds for Early Diagnosis of Lung Cancer Using MoSi2N4 Monolayer

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