Vovusha, Hakkim; Panigrahi, Puspamitra; Pal, Yash; Bae, Hyeonhu; Park, Minwoo; Son, Seok-Kyun; Shiddiky, Muhammad J A; Hussain, Tanveer; Lee, Hoonkyung

Author(s)

Vovusha, Hakkim

Panigrahi, Puspamitra

Pal, Yash

Bae, Hyeonhu

Park, Minwoo

Son, Seok-Kyun

Shiddiky, Muhammad J A

Hussain, Tanveer

Lee, Hoonkyung

Publication Date

2024-01

Abstract

Motivated by the necessity of efficient detection of COVID-19 through specific biomarkers, such as ethyl butyrate and heptanal, we performed first principles calculations based on density functional theory (DFT) to explore the sensing mechanism of pure, vacancy-induced, and single atom catalyzed CrX2 (X = Se, Te) monolayers. Both the biomarkers barely bind on pristine CrSe2. However with Se-vacancy (As-doping) suitable adsorption energies of − 1.44 (− 0.70), and − 0.70 (− 0.54) eV were obtained for ethyl butyrate and heptanal, respectively. Te-vacancy (Sn-doping) in CrTe2 resulted in much stronger binding of ethyl butyrate and heptanal with the adsorption energies of − 2.04 (− 2.40), and − 2.90 (− 2.40) eV, respectively. The adsorption of the mentioned biomarkers altered the magnetic and electronic properties of defected CrX2, which were explored through spin-polarized density of states, electrostatic potential and work function calculations. Measurable changes in electronic and magnetic properties confirmed excellent sensing potential of CrX2. Statistical thermodynamics analysis based on Langmuir adsorption model was employed to study the sensing of the biomarkers at different temperature and pressure ranges for real-world application.

Citation

FlatChem, v.43, p. 1-10

ISSN

2452-2627

Link

https://hdl.handle.net/1959.11/59221

Publisher

Elsevier BV

Title

Efficient detection of specific volatile organic compounds associated with COVID-19 using CrX2 (X = Se, Te) monolayers

Type of document

Journal Article

Entity Type

Publication

Author(s)	Vovusha, Hakkim Panigrahi, Puspamitra Pal, Yash Bae, Hyeonhu Park, Minwoo Son, Seok-Kyun Shiddiky, Muhammad J A Hussain, Tanveer Lee, Hoonkyung
Publication Date	2024-01
Abstract	<p>Motivated by the necessity of efficient detection of COVID-19 through specific biomarkers, such as ethyl butyrate and heptanal, we performed first principles calculations based on density functional theory (DFT) to explore the sensing mechanism of pure, vacancy-induced, and single atom catalyzed CrX<sub>2</sub> (X = Se, Te) monolayers. Both the biomarkers barely bind on pristine CrSe<sub>2</sub>. However with Se-vacancy (As-doping) suitable adsorption energies of − 1.44 (− 0.70), and − 0.70 (− 0.54) eV were obtained for ethyl butyrate and heptanal, respectively. Te-vacancy (Sn-doping) in CrTe2 resulted in much stronger binding of ethyl butyrate and heptanal with the adsorption energies of − 2.04 (− 2.40), and − 2.90 (− 2.40) eV, respectively. The adsorption of the mentioned biomarkers altered the magnetic and electronic properties of defected CrX<sub>2</sub>, which were explored through spin-polarized density of states, electrostatic potential and work function calculations. Measurable changes in electronic and magnetic properties confirmed excellent sensing potential of CrX<sub>2</sub>. Statistical thermodynamics analysis based on Langmuir adsorption model was employed to study the sensing of the biomarkers at different temperature and pressure ranges for real-world application.</p>
Citation	FlatChem, v.43, p. 1-10
ISSN	2452-2627
Link	https://hdl.handle.net/1959.11/59221
Publisher	Elsevier BV
Title	Efficient detection of specific volatile organic compounds associated with COVID-19 using CrX2 (X = Se, Te) monolayers
Type of document	Journal Article
Entity Type	Publication

Efficient detection of specific volatile organic compounds associated with COVID-19 using CrX2 (X = Se, Te) monolayers

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Efficient detection of specific volatile organic compounds associated with COVID-19 using CrX2 (X = Se, Te) monolayers