Construction of TiO2/g-C3N5 S-scheme heterojunction for enhanced photocatalytic degradation of organic pollutants: DFT calculation and mechanism study

Construction of TiO2/g-C3N5 S-scheme heterojunction for enhanced photocatalytic degradation of organic pollutants: DFT calculation and mechanism study | 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 Construction of TiO2/g-C3N5 S-scheme heterojunction for enhanced photocatalytic degradation of organic pollutants: DFT calculation and mechanism study Sile Liu, Yufei Zhang, Wenwen Hong, Yue Han, Congna Lv This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4433482/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 14 Feb, 2025 Read the published version in International Journal of Environmental Research → Version 1 posted 5 You are reading this latest preprint version Abstract The g-C 3 N 5 has been widely used in the field of environmental remediation because of its narrow band gap energy and good visible light absorption. It is an excellent semiconductor photocatalytic material, but the recombination of photogenerated carriers greatly limits the photocatalytic performance of g-C 3 N 5 . Construction of heterojunctions is an efficient method to regulate the band gap structure, which can achieve efficient separation of photogenerated carriers and improve photocatalytic performance. In this study, the TiO 2 /g-C 3 N 5 heterojunction materials with high specific surface area were constructed, and the S scheme charge transfer mechanism led to efficient photogenerated carrier separation, excellent redox activity, improved visible light absorption and broadened spectral response range. After visible light irradiation for 30 minutes, the TiO 2 /g-C 3 N 5 (1:2) showed excellent photocatalytic activity, and the degradation rate of sulfamethylthiazole (STZ) reached 98.8%. STZ was degraded to small inorganic molecules such as H 2 O, CO 2 and inorganic acids by a complex bond-breaking hydroxylation reaction under the attack of reactive groups such as ·O 2 − ,·OH and h + . The S scheme charge transfer mechanism of TiO 2 /g-C 3 N 5 heterojunction material was proposed through band potential analysis and density functional function (DFT) calculation. TiO2/g-C3N5 heterojunction S scheme sulfamethylthiazole charge transfer mechanism density functional function Full Text Supplementary Files GraphicalAbstract.docx Highlight.docx Cite Share Download PDF Status: Published Journal Publication published 14 Feb, 2025 Read the published version in International Journal of Environmental Research → Version 1 posted Editorial decision: Major revisions 02 Jul, 2024 Reviewers agreed at journal 01 Jun, 2024 Reviewers invited by journal 01 Jun, 2024 Editor assigned by journal 21 May, 2024 First submitted to journal 18 May, 2024 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. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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-4433482","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":309474828,"identity":"5ced9ce1-e9b4-493c-8fbe-45ddf9645764","order_by":0,"name":"Sile Liu","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAs0lEQVRIie3QvQrCMBDA8QuBdinOAcW8whVfoI9yTp0Kjh0thWTxGXwM5ytd+wYueQTHDoIfRVy90eH+Q8hwP7gEQNP+sRyACR/bLI8sJBZMSge7WxUTiYkt083uz65CmfA9ZI4wq4MDgrm9/CY4LqRowrpjc5quAmIX4pqwYbImCMhnMazfp4zACBYJieQER9MlQi7D65MH0Vt87HmY7+x9jEOaW8liYI7fK0vmNU3TNEFPSzc3WgYtcE8AAAAASUVORK5CYII=","orcid":"https://orcid.org/0000-0001-8930-7508","institution":"Shenyang Institute of Science and Technology","correspondingAuthor":true,"prefix":"","firstName":"Sile","middleName":"","lastName":"Liu","suffix":""},{"id":309474829,"identity":"674f4037-cb10-4971-ab2e-00cf8b893340","order_by":1,"name":"Yufei Zhang","email":"","orcid":"","institution":"Shenyang Urban Construction University","correspondingAuthor":false,"prefix":"","firstName":"Yufei","middleName":"","lastName":"Zhang","suffix":""},{"id":309474830,"identity":"cc452b4d-ce2b-4b6d-bc1e-6969ab591ca4","order_by":2,"name":"Wenwen Hong","email":"","orcid":"","institution":"Shenyang Institude of Science and Technology","correspondingAuthor":false,"prefix":"","firstName":"Wenwen","middleName":"","lastName":"Hong","suffix":""},{"id":309474831,"identity":"1fe44fa6-1eb7-41c2-95f4-91d362f5e67f","order_by":3,"name":"Yue Han","email":"","orcid":"","institution":"Shenyang Insititude of Science and Technology","correspondingAuthor":false,"prefix":"","firstName":"Yue","middleName":"","lastName":"Han","suffix":""},{"id":309474832,"identity":"813edf14-63a5-4f17-bee7-04d3dc13cfaa","order_by":4,"name":"Congna Lv","email":"","orcid":"","institution":"Shenyang Urban Construction University","correspondingAuthor":false,"prefix":"","firstName":"Congna","middleName":"","lastName":"Lv","suffix":""}],"badges":[],"createdAt":"2024-05-17 01:03:33","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4433482/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4433482/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s41742-025-00746-2","type":"published","date":"2025-02-14T15:57:42+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":76487684,"identity":"5f6bc214-79a1-4f94-ae03-3de98cd4b627","added_by":"auto","created_at":"2025-02-17 16:11:14","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":2068076,"visible":true,"origin":"","legend":"","description":"","filename":"BlindedManuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4433482/v1_covered_72b1ac17-a9d1-4120-9304-a7610e51555a.pdf"},{"id":58391417,"identity":"f1dced99-9b35-45b2-9d36-56ff49ac1348","added_by":"auto","created_at":"2024-06-14 20:45:48","extension":"docx","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":1207713,"visible":true,"origin":"","legend":"","description":"","filename":"GraphicalAbstract.docx","url":"https://assets-eu.researchsquare.com/files/rs-4433482/v1/da41a9da4e7a9ab44bf3c5fb.docx"},{"id":58391416,"identity":"9f3f879c-fa4d-42ea-aa8e-ebfadb21adf6","added_by":"auto","created_at":"2024-06-14 20:45:48","extension":"docx","order_by":3,"title":"","display":"","copyAsset":false,"role":"supplement","size":14298,"visible":true,"origin":"","legend":"","description":"","filename":"Highlight.docx","url":"https://assets-eu.researchsquare.com/files/rs-4433482/v1/bed56517add8afe571f00a13.docx"}],"financialInterests":"","formattedTitle":"Construction of TiO2/g-C3N5 S-scheme heterojunction for enhanced photocatalytic degradation of organic pollutants: DFT calculation and mechanism study","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":true,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"international-journal-of-environmental-research","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"IJER","sideBox":"Learn more about [International Journal of Environmental Research](https://www.springer.com/journal/41742)","snPcode":"41742","submissionUrl":"https://www.editorialmanager.com/ijer/default2.asp...\n","title":"International Journal of Environmental Research","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"TiO2/g-C3N5, heterojunction, S scheme, sulfamethylthiazole, charge transfer mechanism, density functional function","lastPublishedDoi":"10.21203/rs.3.rs-4433482/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4433482/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe g-C\u003csub\u003e3\u003c/sub\u003eN\u003csub\u003e5\u003c/sub\u003e has been widely used in the field of environmental remediation because of its narrow band gap energy and good visible light absorption. It is an excellent semiconductor photocatalytic material, but the recombination of photogenerated carriers greatly limits the photocatalytic performance of g-C\u003csub\u003e3\u003c/sub\u003eN\u003csub\u003e5\u003c/sub\u003e. Construction of heterojunctions is an efficient method to regulate the band gap structure, which can achieve efficient separation of photogenerated carriers and improve photocatalytic performance. In this study, the TiO\u003csub\u003e2\u003c/sub\u003e/g-C\u003csub\u003e3\u003c/sub\u003eN\u003csub\u003e5\u003c/sub\u003e heterojunction materials with high specific surface area were constructed, and the S scheme charge transfer mechanism led to efficient photogenerated carrier separation, excellent redox activity, improved visible light absorption and broadened spectral response range. After visible light irradiation for 30 minutes, the TiO\u003csub\u003e2\u003c/sub\u003e/g-C\u003csub\u003e3\u003c/sub\u003eN\u003csub\u003e5\u003c/sub\u003e (1:2) showed excellent photocatalytic activity, and the degradation rate of sulfamethylthiazole (STZ) reached 98.8%. STZ was degraded to small inorganic molecules such as H\u003csub\u003e2\u003c/sub\u003eO, CO\u003csub\u003e2\u003c/sub\u003e and inorganic acids by a complex bond-breaking hydroxylation reaction under the attack of reactive groups such as \u0026middot;O\u003csub\u003e2\u003c/sub\u003e\u003csup\u003e\u0026minus;\u003c/sup\u003e,\u0026middot;OH and h\u003csup\u003e+\u003c/sup\u003e. The S scheme charge transfer mechanism of TiO\u003csub\u003e2\u003c/sub\u003e/g-C\u003csub\u003e3\u003c/sub\u003eN\u003csub\u003e5\u003c/sub\u003e heterojunction material was proposed through band potential analysis and density functional function (DFT) calculation.\u003c/p\u003e","manuscriptTitle":"Construction of TiO2/g-C3N5 S-scheme heterojunction for enhanced photocatalytic degradation of organic pollutants: DFT calculation and mechanism study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-06-14 20:45:43","doi":"10.21203/rs.3.rs-4433482/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Major revisions","date":"2024-07-02T06:11:06+00:00","index":"","fulltext":""},{"type":"reviewerAgreed","content":"","date":"2024-06-01T22:31:15+00:00","index":0,"fulltext":""},{"type":"reviewersInvited","content":"","date":"2024-06-01T20:21:22+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2024-05-21T08:05:06+00:00","index":"","fulltext":""},{"type":"submitted","content":"International Journal of Environmental Research","date":"2024-05-18T08:26:20+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"international-journal-of-environmental-research","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"IJER","sideBox":"Learn more about [International Journal of Environmental Research](https://www.springer.com/journal/41742)","snPcode":"41742","submissionUrl":"https://www.editorialmanager.com/ijer/default2.asp...\n","title":"International Journal of Environmental Research","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"dea5b6c6-d4a4-4206-90b0-386488796386","owner":[],"postedDate":"June 14th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2025-02-17T16:06:14+00:00","versionOfRecord":{"articleIdentity":"rs-4433482","link":"https://doi.org/10.1007/s41742-025-00746-2","journal":{"identity":"international-journal-of-environmental-research","isVorOnly":false,"title":"International Journal of Environmental Research"},"publishedOn":"2025-02-14 15:57:42","publishedOnDateReadable":"February 14th, 2025"},"versionCreatedAt":"2024-06-14 20:45:43","video":"","vorDoi":"10.1007/s41742-025-00746-2","vorDoiUrl":"https://doi.org/10.1007/s41742-025-00746-2","workflowStages":[]},"version":"v1","identity":"rs-4433482","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4433482","identity":"rs-4433482","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}