| 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 | |
| Language |
en
|
| Publisher |
Elsevier BV
|
| Title |
Efficient detection of specific volatile organic compounds associated with COVID-19 using CrX2 (X = Se, Te) monolayers
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| Type of document |
Journal Article
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| Entity Type |
Publication
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