Hakkim Vovusha , Puspamitra Panigrahi , Yash Pal , Hyeonhu Bae , Minwoo Park , Seok-Kyun Son , Muhammad J.A. Shiddiky , Tanveer Hussain , Hoonkyung Lee
{"title":"使用 CrX2(X = Se、Te)单层膜高效检测与 COVID-19 相关的特定挥发性有机化合物","authors":"Hakkim Vovusha , Puspamitra Panigrahi , Yash Pal , Hyeonhu Bae , Minwoo Park , Seok-Kyun Son , Muhammad J.A. Shiddiky , Tanveer Hussain , Hoonkyung Lee","doi":"10.1016/j.flatc.2023.100604","DOIUrl":null,"url":null,"abstract":"<div><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 CrTe<sub>2</sub> 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></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":null,"pages":null},"PeriodicalIF":5.9000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Efficient detection of specific volatile organic compounds associated with COVID-19 using CrX2 (X = Se, Te) monolayers\",\"authors\":\"Hakkim Vovusha , Puspamitra Panigrahi , Yash Pal , Hyeonhu Bae , Minwoo Park , Seok-Kyun Son , Muhammad J.A. Shiddiky , Tanveer Hussain , Hoonkyung Lee\",\"doi\":\"10.1016/j.flatc.2023.100604\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><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 CrTe<sub>2</sub> 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></div>\",\"PeriodicalId\":316,\"journal\":{\"name\":\"FlatChem\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.9000,\"publicationDate\":\"2024-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"FlatChem\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2452262723001368\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"FlatChem","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2452262723001368","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Efficient detection of specific volatile organic compounds associated with COVID-19 using CrX2 (X = Se, Te) monolayers
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.
期刊介绍:
FlatChem - Chemistry of Flat Materials, a new voice in the community, publishes original and significant, cutting-edge research related to the chemistry of graphene and related 2D & layered materials. The overall aim of the journal is to combine the chemistry and applications of these materials, where the submission of communications, full papers, and concepts should contain chemistry in a materials context, which can be both experimental and/or theoretical. In addition to original research articles, FlatChem also offers reviews, minireviews, highlights and perspectives on the future of this research area with the scientific leaders in fields related to Flat Materials. Topics of interest include, but are not limited to, the following: -Design, synthesis, applications and investigation of graphene, graphene related materials and other 2D & layered materials (for example Silicene, Germanene, Phosphorene, MXenes, Boron nitride, Transition metal dichalcogenides) -Characterization of these materials using all forms of spectroscopy and microscopy techniques -Chemical modification or functionalization and dispersion of these materials, as well as interactions with other materials -Exploring the surface chemistry of these materials for applications in: Sensors or detectors in electrochemical/Lab on a Chip devices, Composite materials, Membranes, Environment technology, Catalysis for energy storage and conversion (for example fuel cells, supercapacitors, batteries, hydrogen storage), Biomedical technology (drug delivery, biosensing, bioimaging)