Synthesis, characterization, and evaluation of improved electrochemical performance of vanadium and zinc co-doped Ni-rich oxide cathode materials: Experimental and first-principles study

Synthesis, characterization, and evaluation of improved electrochemical performance of vanadium and zinc co-doped Ni-rich oxide cathode materials: Experimental and first-principles 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 Synthesis, characterization, and evaluation of improved electrochemical performance of vanadium and zinc co-doped Ni-rich oxide cathode materials: Experimental and first-principles study Ahmad Usman, G. Murtaza, Ahmad Ayyaz This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4236590/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 22 Jul, 2024 Read the published version in Ionics → Version 1 posted 10 You are reading this latest preprint version Abstract Ni-rich transition metal-based oxide materials have excellent electrochemical properties that make their specific discharge capacity and voltages suitable as cathodes in Li-ion batteries. This current investigation uses solid-state synthesis to create a variety of Ni-rich metal oxide cathode materials, including vanadium (V) and zinc (Zn) co-doped LiNiO2. XRD analysis demonstrates that the synthesized materials exhibit a stable hexagonal structure with an R3m space group. Scanning electron micrographs (SEM) reveal the production of well-shaped particles with different doping concentrations, while Energy Dispersive Spectroscopy (EDS) mapping validates the presence of Ni, V, Zn, and O with the correct compositions. Selected area electron diffraction (SEAD) and transmission electron microscopy (TEM) confirm that the synthesized polycrystalline LiNi0.80Zn0.06V0.14O2 cathode material has crystals organized in a hexagonal phase. Structural properties are calculated by Wien2K code forms the hexagonal supercell structure using density functional theory (DFT). The spin-polarised electronic band structures and density of states (DOS) are calculated for all given compounds showing the ferromagnetic nature. The theoretical discharge capacity and intercalation voltages are determined by adding up the total energies of the optimized compounds. Theoretical calculations and experimental results both examined Ni-rich co-doped Zn and V transition metal oxides as potential materials for fabricating coin cells in next-generation batteries. Solid-state method Li-ion battery Density Functional Theory Electronic Properties Electrochemical Properties Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 22 Jul, 2024 Read the published version in Ionics → Version 1 posted Editorial decision: Revision requested 10 May, 2024 Reviews received at journal 03 May, 2024 Reviewers agreed at journal 21 Apr, 2024 Reviews received at journal 21 Apr, 2024 Reviewers agreed at journal 19 Apr, 2024 Reviewers agreed at journal 19 Apr, 2024 Reviewers invited by journal 18 Apr, 2024 Submission checks completed at journal 09 Apr, 2024 Editor assigned by journal 09 Apr, 2024 First submitted to journal 08 Apr, 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-4236590","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":289611881,"identity":"bce665b2-7cc7-4c83-b874-726880ca0899","order_by":0,"name":"Ahmad Usman","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA70lEQVRIiWNgGAWjYDACCSDmgTANGD4ASTZ2UrQwzgBpYSZFCzOYQUgL/+zuxA9v2+qi+Wc3b3ts82ubPB8zA+OHjzl4LLlzdrPk3LbDuTPuHCs3zu27bdjGzMAsOXMbHmtu5G6Q5m07kNtwI8dMOrfnNiNQCxszLx4t8jdyN//mbavLnQ/SYtlz256gFoMbuduAtjDnbgBpYfhxO5GgFkOgFss55w7nbryRVm7Y23A7uY2ZsRmvX+SADrvxpqwud96N5G0Pfvy5bTu/vfngh4/4vI8E2BgY20A0YwNx6sFaGP4QrXgUjIJRMApGEAAArQ5Vqggd6dEAAAAASUVORK5CYII=","orcid":"","institution":"GC University Lahore","correspondingAuthor":true,"prefix":"","firstName":"Ahmad","middleName":"","lastName":"Usman","suffix":""},{"id":289611882,"identity":"e557d19e-30a2-4a26-a07c-4c673c9b4ff5","order_by":1,"name":"G. Murtaza","email":"","orcid":"","institution":"GC University Lahore","correspondingAuthor":false,"prefix":"","firstName":"G.","middleName":"","lastName":"Murtaza","suffix":""},{"id":289611883,"identity":"7c6739e4-39b5-4012-a286-4ce33e754e39","order_by":2,"name":"Ahmad Ayyaz","email":"","orcid":"","institution":"GC University Lahore","correspondingAuthor":false,"prefix":"","firstName":"Ahmad","middleName":"","lastName":"Ayyaz","suffix":""}],"badges":[],"createdAt":"2024-04-08 12:59:21","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4236590/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4236590/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s11581-024-05719-7","type":"published","date":"2024-07-22T04:23:21+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":60784082,"identity":"b30a0169-10e8-43d4-8a4a-1e7b1ff22804","added_by":"auto","created_at":"2024-07-22 04:23:26","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1602308,"visible":true,"origin":"","legend":"","description":"","filename":"Manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4236590/v1_covered_9a39d5f3-f9ec-48e7-afe2-5adf625d2384.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Synthesis, characterization, and evaluation of improved electrochemical performance of vanadium and zinc co-doped Ni-rich oxide cathode materials: Experimental and first-principles 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":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"ionics","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"","sideBox":" Learn more about [Ionics](https://www.springer.com/journal/11581) ","snPcode":"11581","submissionUrl":"https://mc.manuscriptcentral.com/ionics","title":"Ionics","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Solid-state method, Li-ion battery, Density Functional Theory, Electronic Properties, Electrochemical Properties ","lastPublishedDoi":"10.21203/rs.3.rs-4236590/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4236590/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"Ni-rich transition metal-based oxide materials have excellent electrochemical properties that make their specific discharge capacity and voltages suitable as cathodes in Li-ion batteries. This current investigation uses solid-state synthesis to create a variety of Ni-rich metal oxide cathode materials, including vanadium (V) and zinc (Zn) co-doped LiNiO2. XRD analysis demonstrates that the synthesized materials exhibit a stable hexagonal structure with an R3m space group. Scanning electron micrographs (SEM) reveal the production of well-shaped particles with different doping concentrations, while Energy Dispersive Spectroscopy (EDS) mapping validates the presence of Ni, V, Zn, and O with the correct compositions. Selected area electron diffraction (SEAD) and transmission electron microscopy (TEM) confirm that the synthesized polycrystalline LiNi0.80Zn0.06V0.14O2 cathode material has crystals organized in a hexagonal phase. Structural properties are calculated by Wien2K code forms the hexagonal supercell structure using density functional theory (DFT). The spin-polarised electronic band structures and density of states (DOS) are calculated for all given compounds showing the ferromagnetic nature. The theoretical discharge capacity and intercalation voltages are determined by adding up the total energies of the optimized compounds. Theoretical calculations and experimental results both examined Ni-rich co-doped Zn and V transition metal oxides as potential materials for fabricating coin cells in next-generation batteries.","manuscriptTitle":"Synthesis, characterization, and evaluation of improved electrochemical performance of vanadium and zinc co-doped Ni-rich oxide cathode materials: Experimental and first-principles study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-04-12 03:12:31","doi":"10.21203/rs.3.rs-4236590/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2024-05-11T02:02:42+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2024-05-03T17:18:43+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"5d177567-0e8e-4d23-9af9-278e9e04e962","date":"2024-04-21T11:05:37+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2024-04-21T07:59:52+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"ce2c6a76-5b4d-4c94-8510-9affc6f2d6b2_SNPRID","date":"2024-04-19T13:51:34+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"a9bce030-4762-4bbd-961d-0aed33cf9d8b","date":"2024-04-19T05:51:23+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2024-04-19T03:44:37+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2024-04-09T22:37:46+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2024-04-09T22:37:46+00:00","index":"","fulltext":""},{"type":"submitted","content":"Ionics","date":"2024-04-08T12:56:06+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"ionics","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"","sideBox":" Learn more about [Ionics](https://www.springer.com/journal/11581) ","snPcode":"11581","submissionUrl":"https://mc.manuscriptcentral.com/ionics","title":"Ionics","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"67286243-2c10-412c-8151-d116160f2d71","owner":[],"postedDate":"April 12th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2024-07-22T04:23:21+00:00","versionOfRecord":{"articleIdentity":"rs-4236590","link":"https://doi.org/10.1007/s11581-024-05719-7","journal":{"identity":"ionics","isVorOnly":false,"title":"Ionics"},"publishedOn":"2024-07-22 04:23:21","publishedOnDateReadable":"July 22nd, 2024"},"versionCreatedAt":"2024-04-12 03:12:31","video":"","vorDoi":"10.1007/s11581-024-05719-7","vorDoiUrl":"https://doi.org/10.1007/s11581-024-05719-7","workflowStages":[]},"version":"v1","identity":"rs-4236590","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4236590","identity":"rs-4236590","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}