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https://hdl.handle.net/1959.11/58516
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DC Field | Value | Language |
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dc.contributor.author | Alfalasi, Wadha | en |
dc.contributor.author | Hussain, Tanveer | en |
dc.contributor.author | Tit, Nacir | en |
dc.date.accessioned | 2024-04-20T10:33:59Z | - |
dc.date.available | 2024-04-20T10:33:59Z | - |
dc.date.issued | 2024 | - |
dc.identifier.citation | Scientific Reports, v.14, p. 1-12 | en |
dc.identifier.issn | 2045-2322 | en |
dc.identifier.uri | https://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.language | en | en |
dc.publisher | Nature Publishing Group | en |
dc.relation.ispartof | Scientific Reports | en |
dc.rights | Attribution 4.0 International | * |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | * |
dc.title | Ab initio investigation of functionalization of titanium carbide Ti3C2 MXenes to tune the selective detection of lung cancer biomarkers | en |
dc.type | Journal Article | en |
dc.identifier.doi | 10.1038/s41598-024-51692-6 | en |
dcterms.accessRights | UNE Green | en |
local.contributor.firstname | Wadha | en |
local.contributor.firstname | Tanveer | en |
local.contributor.firstname | Nacir | en |
local.profile.school | School of Science and Technology | en |
local.profile.email | thussai3@une.edu.au | en |
local.output.category | C1 | en |
local.record.place | au | en |
local.record.institution | University of New England | en |
local.publisher.place | United Kingdom | en |
local.identifier.runningnumber | 1403 | en |
local.format.startpage | 1 | en |
local.format.endpage | 12 | en |
local.identifier.volume | 14 | en |
local.access.fulltext | Yes | en |
local.contributor.lastname | Alfalasi | en |
local.contributor.lastname | Hussain | en |
local.contributor.lastname | Tit | en |
dc.identifier.staff | une-id:thussai3 | en |
local.profile.orcid | 0000-0003-1973-4584 | en |
local.profile.orcid | null | en |
local.profile.role | author | en |
local.profile.role | author | en |
local.profile.role | author | en |
local.identifier.unepublicationid | une:1959.11/58516 | en |
dc.identifier.academiclevel | Academic | en |
dc.identifier.academiclevel | Academic | en |
dc.identifier.academiclevel | Academic | en |
local.title.maintitle | Ab initio investigation of functionalization of titanium carbide Ti3C2 MXenes to tune the selective detection of lung cancer biomarkers | en |
local.output.categorydescription | C1 Refereed Article in a Scholarly Journal | en |
local.search.author | Alfalasi, Wadha | en |
local.search.author | Hussain, Tanveer | en |
local.search.author | Tit, Nacir | en |
local.open.fileurl | https://rune.une.edu.au/web/retrieve/e1b12b16-b486-42e5-8843-8e5115b774fa | en |
local.uneassociation | Yes | en |
local.atsiresearch | No | en |
local.sensitive.cultural | No | en |
local.year.published | 2024 | en |
local.fileurl.open | https://rune.une.edu.au/web/retrieve/e1b12b16-b486-42e5-8843-8e5115b774fa | en |
local.fileurl.openpublished | https://rune.une.edu.au/web/retrieve/e1b12b16-b486-42e5-8843-8e5115b774fa | en |
local.subject.for2020 | 340701 Computational chemistry | en |
local.subject.for2020 | 510403 Condensed matter modelling and density functional theory | en |
local.subject.seo2020 | 209999 Other health not elsewhere classified | en |
local.codeupdate.date | 2024-08-01T10:36:56.937 | en |
local.codeupdate.eperson | thussai3@une.edu.au | en |
local.codeupdate.finalised | true | en |
local.original.for2020 | 3407 Theoretical and computational chemistry | en |
local.profile.affiliationtype | External Affiliation | en |
local.profile.affiliationtype | UNE Affiliation | en |
local.profile.affiliationtype | External Affiliation | en |
local.date.moved | 2024-06-18 | en |
Appears in Collections: | Journal Article School of Science and Technology |
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File | Description | Size | Format | |
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openpublished/AbinitioHussain2024JournalArticle.pdf | Published version | 4.46 MB | Adobe PDF Download Adobe | View/Open |
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