2D Si5C and 3D porous Si5C as Anode Materials for LIB

2D Si5C and 3D porous Si5C as Anode Materials for LIB | 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 2D Si 5 C and 3D porous Si 5 C as Anode Materials for LIB Chen Hong, Chen Chengqun, Gu Jiafang, Zhang Shuquan This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9166684/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 4 You are reading this latest preprint version Abstract To reveal the influence of the composition of SiC material on the lithiation abilities, a new type two-dimensional siligraphene Si 5 C and 3D porous Si 5 C have been studied by PSO search methods and first principles. The results show that two metastable structures of Si 5 C are thermally and dynamically stable, there are abundant active sites for Li adsorption on the surface of 2D Si 5 C. The capacity reach 2117 mAh/g, the open-circuit voltage is to be 0.32 V and the smallest diffusion energy barrier of Li + ion is 0.14 eV; The average lithiation energies of 3D porous Si 5 C is -0.15 eV, the volume change, energy barriers and capacity are 0.5%, 0.45 eV and 353 mAh/g, respectively. Lithiation abilities OCV Si5C First principles Full Text Additional Declarations No competing interests reported. Supplementary Files surportinginformation.docx Cite Share Download PDF Status: Under Review Version 1 posted Reviewers invited by journal 29 Apr, 2026 Editor assigned by journal 07 Apr, 2026 Submission checks completed at journal 06 Apr, 2026 First submitted to journal 19 Mar, 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. 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-9166684","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":633158606,"identity":"c21d5539-9da1-4b1c-b7f5-69a83e387ae4","order_by":0,"name":"Chen 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LIB\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"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":"journal-of-cluster-science","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"","sideBox":" Learn more about [Journal of Cluster Science](https://www.springer.com/journal/10876) ","snPcode":"10876","submissionUrl":"https://mc.manuscriptcentral.com/jocl","title":"Journal of Cluster Science","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Lithiation abilities, OCV, Si5C, First principles","lastPublishedDoi":"10.21203/rs.3.rs-9166684/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-9166684/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eTo reveal the influence of the composition of SiC material on the lithiation abilities, a new type two-dimensional siligraphene Si\u003csub\u003e5\u003c/sub\u003eC and 3D porous Si\u003csub\u003e5\u003c/sub\u003eC have been studied by PSO search methods and first principles. The results show that two metastable structures of Si\u003csub\u003e5\u003c/sub\u003eC are thermally and dynamically stable, there are abundant active sites for Li adsorption on the surface of 2D Si\u003csub\u003e5\u003c/sub\u003eC. The capacity reach 2117 mAh/g, the open-circuit voltage is to be 0.32 V and the smallest diffusion energy barrier of Li\u003csup\u003e+\u003c/sup\u003e ion is 0.14 eV; The average lithiation energies of 3D porous Si\u003csub\u003e5\u003c/sub\u003eC is -0.15 eV, the volume change, energy barriers and capacity are 0.5%, 0.45 eV and 353 mAh/g, respectively.\u003c/p\u003e","manuscriptTitle":"2D Si5C and 3D porous Si5C as Anode Materials for LIB","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2026-05-07 10:34:40","doi":"10.21203/rs.3.rs-9166684/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"reviewersInvited","content":"","date":"2026-04-29T11:46:01+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2026-04-07T12:52:23+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2026-04-06T16:03:33+00:00","index":"","fulltext":""},{"type":"submitted","content":"Journal of Cluster Science","date":"2026-03-19T08:03:20+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"journal-of-cluster-science","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"","sideBox":" Learn more about [Journal of Cluster Science](https://www.springer.com/journal/10876) ","snPcode":"10876","submissionUrl":"https://mc.manuscriptcentral.com/jocl","title":"Journal of Cluster Science","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"b0acf349-e30e-4ed0-8512-bcf35810a18e","owner":[],"postedDate":"May 7th, 2026","published":true,"recentEditorialEvents":[{"type":"reviewersInvited","content":"6","date":"2026-04-29T11:46:01+00:00","index":"","fulltext":""}],"rejectedJournal":[],"revision":"","amendment":"","status":"under-review","subjectAreas":[],"tags":[],"updatedAt":"2026-05-07T10:34:40+00:00","versionOfRecord":[],"versionCreatedAt":"2026-05-07 10:34:40","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-9166684","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-9166684","identity":"rs-9166684","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}