First-Principles Investigation of Fe-Doped Graphyne as VOCs Sensor: U pon Adsorption of Formaldehyde, Acetone and Benzene

First-Principles Investigation of Fe-Doped Graphyne as VOCs Sensor: U pon Adsorption of Formaldehyde, Acetone and Benzene | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article First-Principles Investigation of Fe-Doped Graphyne as VOCs Sensor: U pon Adsorption of Formaldehyde, Acetone and Benzene Yukun Han, Wanying He, Xiaojie Zhang This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9473170/v1 This work is licensed under a CC BY 4.0 License Status: Under Revision Version 1 posted 16 You are reading this latest preprint version Abstract Fe-doped graphyne (Fe-GY) is a promising 2D carbon platform for chemiresistive gas sensing because transition-metal dopants can introduce chemically active sites while the conjugated carbon network provides an efficient charge-transport channel. Herein, density functional theory calculations were performed to elucidate the adsorption selectivity and electronic-response mechanism of Fe-GY toward three representative volatile organic compounds (VOCs), namely formaldehyde (HCHO), acetone (CH3COCH3), and benzene. The computed adsorption energies indicate strong binding for oxygenated VOCs (HCHO: -1.35 eV; acetone: -0.95 eV) and moderate binding for benzene (-0.53 eV), while typical background gases exhibit weak or unfavorable adsorption (O2: -0.13 eV; CO2: -0.06 eV; N2: +0.19 eV). Charge analysis reveals pronounced interfacial charge redistribution for HCHO and acetone, whereas benzene shows negligible charge transfer, consistent with distinct interaction natures. Electronic-structure calculations further demonstrate that adsorption induces substantial band-structure modulation: the nearly gapless Fe-GY substrate (0.007 eV) develops an opened gap upon adsorption (0.192, 0.362, and 0.392 eV for HCHO, acetone, and benzene, respectively), accompanied by characteristic band signatures. Together with PDOS, charge density difference and IGMH analyses, these results provide a coherent mechanistic picture linking adsorption energetics, orbital hybridization, and electronic response, highlighting Fe-GY as a viable sensing material for VOCs, particularly oxygenated species. VOCs Gas detection Gas sensor Adsorption First-principles Fe-doped graphyne Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Revision Version 1 posted Editorial decision: Revision requested 18 May, 2026 Reviews received at journal 17 May, 2026 Reviews received at journal 17 May, 2026 Reviews received at journal 08 May, 2026 Reviews received at journal 04 May, 2026 Reviews received at journal 28 Apr, 2026 Reviewers agreed at journal 26 Apr, 2026 Reviewers agreed at journal 25 Apr, 2026 Reviewers agreed at journal 24 Apr, 2026 Reviewers agreed at journal 24 Apr, 2026 Reviewers agreed at journal 24 Apr, 2026 Reviewers agreed at journal 24 Apr, 2026 Reviewers invited by journal 24 Apr, 2026 Editor assigned by journal 21 Apr, 2026 Submission checks completed at journal 21 Apr, 2026 First submitted to journal 20 Apr, 2026 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-9473170","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":626366845,"identity":"ff6a043a-2bcf-4a9d-8ccb-01bba4350fa4","order_by":0,"name":"Yukun Han","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA6ElEQVRIiWNgGAWjYBACAwY2IFkhwSPP3sAGETpAlJYzNnKGPQeArARitTC2pRkz3EggUou5RFqadAHb4cTGmY+fPeb9wSDHdyOB8XMBHi2WM9KOSc/gOZzYLp1mbsyTwGAseSOBWXoGPofdSG+T5pEA2jI7wUwaqCVxA9CFzDwEtRgcTmy4efwbSEs9EVqADuNJAHmfB2xLggFBLWeeJVvzHAAFck6Z5Jw0CcOZZx42S+PVcjzN8DbvP1BUHt8m8cbGRp7vePLBz/i0MAgkoHAlgJixAZ8GBgb+A/jlR8EoGAWjYBQwAABLlUnWlPV7oAAAAABJRU5ErkJggg==","orcid":"","institution":"Anhui University of Technology","correspondingAuthor":true,"prefix":"","firstName":"Yukun","middleName":"","lastName":"Han","suffix":""},{"id":626366849,"identity":"d92b48ac-e37a-49ae-b22a-b5d7057ac19a","order_by":1,"name":"Wanying He","email":"","orcid":"","institution":"Anhui University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Wanying","middleName":"","lastName":"He","suffix":""},{"id":626366852,"identity":"b74a2099-3d73-4e18-976a-97153f516dd9","order_by":2,"name":"Xiaojie Zhang","email":"","orcid":"","institution":"Anhui University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Xiaojie","middleName":"","lastName":"Zhang","suffix":""}],"badges":[],"createdAt":"2026-04-20 13:53:38","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-9473170/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-9473170/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":107487487,"identity":"3a4f8412-125c-478a-9628-acac2d68e085","added_by":"auto","created_at":"2026-04-22 02:41:54","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":759604,"visible":true,"origin":"","legend":"","description":"","filename":"manuscriptfinalTCA.pdf","url":"https://assets-eu.researchsquare.com/files/rs-9473170/v1_covered_9fe88e0c-e18f-4649-af77-45c658aa4cef.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"First-Principles Investigation of Fe-Doped Graphyne as VOCs Sensor: U pon Adsorption of Formaldehyde, Acetone and Benzene","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"theoretical-chemistry-accounts","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"tcac","sideBox":"Learn more about [Theoretical Chemistry Accounts](http://link.springer.com/journal/214)","snPcode":"214","submissionUrl":"https://submission.nature.com/new-submission/214/3","title":"Theoretical Chemistry Accounts","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"VOCs, Gas detection, Gas sensor, Adsorption, First-principles, Fe-doped graphyne","lastPublishedDoi":"10.21203/rs.3.rs-9473170/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-9473170/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"Fe-doped graphyne (Fe-GY) is a promising 2D carbon platform for chemiresistive gas sensing because transition-metal dopants can introduce chemically active sites while the conjugated carbon network provides an efficient charge-transport channel. 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Electronic-structure calculations further demonstrate that adsorption induces substantial band-structure modulation: the nearly gapless Fe-GY substrate (0.007 eV) develops an opened gap upon adsorption (0.192, 0.362, and 0.392 eV for HCHO, acetone, and benzene, respectively), accompanied by characteristic band signatures. 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