Please use this identifier to cite or link to this item: https://hdl.handle.net/1959.11/58516
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dc.contributor.authorAlfalasi, Wadhaen
dc.contributor.authorHussain, Tanveeren
dc.contributor.authorTit, Naciren
dc.date.accessioned2024-04-20T10:33:59Z-
dc.date.available2024-04-20T10:33:59Z-
dc.date.issued2024-
dc.identifier.citationScientific Reports, v.14, p. 1-12en
dc.identifier.issn2045-2322en
dc.identifier.urihttps://hdl.handle.net/1959.11/58516-
dc.description.abstract<p>Selected volatile organic compounds (VOCs), such as benzene (C<sub>6</sub>H<sub>6</sub>), cyclohexane (C<sub>6</sub>H<sub>12</sub>), isoprene (C<sub>5</sub>H<sub>8</sub>), cyclopropanone (C<sub>3</sub>H<sub>4</sub>O), propanol (C<sub>3</sub>H<sub>8</sub>O), and butyraldehyde butanal (C<sub>4</sub>H<sub>8</sub>O), in exhaled human breath can act as indicators or biomarkers of lung cancer diseases. Detection of such VOCs with low density would pave the way for an early diagnosis of the disease and thus early treatment and cure. In the present investigation, the density-functional theory (DFT) is applied to study the detection of the mentioned VOCs on Ti<sub>3</sub>C<sub>2</sub>T<sub>X</sub> MXenes, saturated with the functional groups Tx =O, F, S, and OH. For selectivity, comparative sensing of other interfering air molecules from exhaled breath, such as O<sub>2</sub>, N<sub>2</sub>, CO<sub>2</sub>, and H<sub>2</sub>O is further undertaken. Three functionalization (Tx =O, F, and S) are found promising for the selective detection of the studied VOCs, in particular Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> MXenes has shown distinct sensor response toward the C<sub>5</sub>H<sub>8</sub>, C<sub>6</sub>H<sub>6</sub>, C<sub>6</sub>H<sub>12</sub>, and C<sub>3</sub>H<sub>4</sub>O. The relatively strong physisorption (Eads ∼= −0.45to − 0.65eV), triggered between VOC and MXene due to an enhancement of van der Waals interaction, is found responsible to afect the near Fermi level states, which in turn controls the conductivity and consequently the sensor response. Meanwhile, such intermediate-strength interactions remain moderate to yield small desorption recovery time (of order τ ∼= µs − ms) using visible light at room temperature. Thus, Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> MXenes are found promising candidate material for reusable biosensor for the early diagnosis of lung cancer diseases through the VOC detection in exhaled breath.</p>en
dc.languageenen
dc.publisherNature Publishing Groupen
dc.relation.ispartofScientific Reportsen
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleAb initio investigation of functionalization of titanium carbide Ti3C2 MXenes to tune the selective detection of lung cancer biomarkersen
dc.typeJournal Articleen
dc.identifier.doi10.1038/s41598-024-51692-6en
dcterms.accessRightsUNE Greenen
local.contributor.firstnameWadhaen
local.contributor.firstnameTanveeren
local.contributor.firstnameNaciren
local.profile.schoolSchool of Science and Technologyen
local.profile.emailthussai3@une.edu.auen
local.output.categoryC1en
local.record.placeauen
local.record.institutionUniversity of New Englanden
local.publisher.placeUnited Kingdomen
local.identifier.runningnumber1403en
local.format.startpage1en
local.format.endpage12en
local.identifier.volume14en
local.access.fulltextYesen
local.contributor.lastnameAlfalasien
local.contributor.lastnameHussainen
local.contributor.lastnameTiten
dc.identifier.staffune-id:thussai3en
local.profile.orcid0000-0003-1973-4584en
local.profile.orcidnullen
local.profile.roleauthoren
local.profile.roleauthoren
local.profile.roleauthoren
local.identifier.unepublicationidune:1959.11/58516en
dc.identifier.academiclevelAcademicen
dc.identifier.academiclevelAcademicen
dc.identifier.academiclevelAcademicen
local.title.maintitleAb initio investigation of functionalization of titanium carbide Ti3C2 MXenes to tune the selective detection of lung cancer biomarkersen
local.output.categorydescriptionC1 Refereed Article in a Scholarly Journalen
local.search.authorAlfalasi, Wadhaen
local.search.authorHussain, Tanveeren
local.search.authorTit, Naciren
local.open.fileurlhttps://rune.une.edu.au/web/retrieve/e1b12b16-b486-42e5-8843-8e5115b774faen
local.uneassociationYesen
local.atsiresearchNoen
local.sensitive.culturalNoen
local.year.published2024en
local.fileurl.openhttps://rune.une.edu.au/web/retrieve/e1b12b16-b486-42e5-8843-8e5115b774faen
local.fileurl.openpublishedhttps://rune.une.edu.au/web/retrieve/e1b12b16-b486-42e5-8843-8e5115b774faen
local.subject.for2020340701 Computational chemistryen
local.subject.for2020510403 Condensed matter modelling and density functional theoryen
local.subject.seo2020209999 Other health not elsewhere classifieden
local.codeupdate.date2024-08-01T10:36:56.937en
local.codeupdate.epersonthussai3@une.edu.auen
local.codeupdate.finalisedtrueen
local.original.for20203407 Theoretical and computational chemistryen
local.profile.affiliationtypeExternal Affiliationen
local.profile.affiliationtypeUNE Affiliationen
local.profile.affiliationtypeExternal Affiliationen
local.date.moved2024-06-18en
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