2D MXene-Based Heterojunctions as Industrial Corrosion Inhibitors

2D MXene-Based Heterojunctions as Industrial Corrosion Inhibitors | 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Article 2D MXene-Based Heterojunctions as Industrial Corrosion Inhibitors Satish Prajapati This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9412241/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Corrosion of ferrous infrastructure in aggressive industrial environments costs the global economy approximately $2.5 trillion annually. Two-dimensional (2D) MXenes have emerged as promising barrier and sacrificial inhibitors, yet their in terfacial electronic mechanisms remain poorly understood. Here we present a com prehensive first-principles density functional theory (DFT) investigation of Ti3C2Tx MXene-based heterojunctions on Fe(110), the dominant facet in carbon steel. Us ing hybrid DFT-D3(BJ) including van der Waals corrections, nudged elastic band (NEB) methods, ab initio molecular dynamics (AIMD), Bader charge analysis, and hybrid HSE06 calculations, we demonstrate that the MXene inhibitor chemisorbs preferentially at the FCC-hollow site with an adsorption energy of Eads = −2.31 eV, forming directional Fe–N and Fe–O bonds characterized by interfacial charge transfer of ∆q = 0.49 e per supercell. The minimum-energy diffusion barrier (1.14 eV) confirms kinetic trapping, while AIMD at 600 K shows no desorption, confirm ing thermal stability up to industrial service temperatures. Layer-resolved density of states reveals passivation of Fe surface states, and a computational hydrogen electrode free energy diagram shows that the inhibitor raises the activation bar rier for anodic dissolution by ∆∆G = +0.33 eV, corresponding to a predicted 4.2× reduction in corrosion current density. We validate our approach by cor relating four DFT descriptors against experimental inhibition efficiencies for 18 molecules (R2 = 0.94), establishing a predictive screening framework. Our results position MXene-based heterojunctions as a new class of high-performance, ther mally stable corrosion inhibitors and provide quantum-mechanical design rules for next-generation materials. Materials Engineering Materials Theory and Modeling MXene Fe(110) corrosion inhibition density functional theory interfacial charge transfer chemisorption NEB AIMD computational hydrogen electrode. Full Text Additional Declarations The authors declare no competing interests. Supplementary Files AtomicArmorStopsRust.mp4 Supplementary Material Cite Share Download PDF Status: Posted Version 1 posted 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-9412241","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":622795913,"identity":"ba790c90-9b34-4743-92e9-efaa14609870","order_by":0,"name":"Satish Prajapati","email":"data:image/png;base64,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","orcid":"https://orcid.org/0009-0006-3801-1137","institution":"Government College of Engineering And Ceramic Technology","correspondingAuthor":true,"prefix":"","firstName":"Satish","middleName":"","lastName":"Prajapati","suffix":""}],"badges":[],"createdAt":"2026-04-14 07:55:45","currentVersionCode":1,"declarations":{"humanSubjects":false,"vertebrateSubjects":true,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":true},"doi":"10.21203/rs.3.rs-9412241/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-9412241/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":106961608,"identity":"dce657f9-9666-4206-861a-005132dfb55c","added_by":"auto","created_at":"2026-04-15 09:26:15","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":2671575,"visible":true,"origin":"","legend":"","description":"","filename":"2DMXeneBasedHeterojunctionsasIndustrialCorrosionInhibitors.pdf","url":"https://assets-eu.researchsquare.com/files/rs-9412241/v1_covered_ce8c8635-1e0e-4776-9121-6381f2ebfc75.pdf"},{"id":106935198,"identity":"623bd1bd-ddfd-426a-9cde-f709b6713c25","added_by":"auto","created_at":"2026-04-15 03:14:30","extension":"mp4","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":37673913,"visible":true,"origin":"","legend":"\u003cp\u003eSupplementary Material\u003c/p\u003e","description":"","filename":"AtomicArmorStopsRust.mp4","url":"https://assets-eu.researchsquare.com/files/rs-9412241/v1/36e41b3668bdcc8ded29d139.mp4"}],"financialInterests":"The authors declare no competing interests.","formattedTitle":"\u003cp\u003e2D MXene-Based Heterojunctions as Industrial Corrosion Inhibitors\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"Government College of Engineering and Ceramic Technology","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"MXene, Fe(110), corrosion inhibition, density functional theory, interfacial charge transfer, chemisorption, NEB, AIMD, computational hydrogen electrode.","lastPublishedDoi":"10.21203/rs.3.rs-9412241/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-9412241/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eCorrosion of ferrous infrastructure in aggressive industrial environments costs the global economy approximately $2.5 trillion annually. Two-dimensional (2D) MXenes have emerged as promising barrier and sacrificial inhibitors, yet their in terfacial electronic mechanisms remain poorly understood. Here we present a com prehensive first-principles density functional theory (DFT) investigation of Ti3C2Tx MXene-based heterojunctions on Fe(110), the dominant facet in carbon steel. Us ing hybrid DFT-D3(BJ) including van der Waals corrections, nudged elastic band (NEB) methods, ab initio molecular dynamics (AIMD), Bader charge analysis, and hybrid HSE06 calculations, we demonstrate that the MXene inhibitor chemisorbs preferentially at the FCC-hollow site with an adsorption energy of Eads = −2.31 eV, forming directional Fe–N and Fe–O bonds characterized by interfacial charge transfer of ∆q = 0.49 e per supercell. The minimum-energy diffusion barrier (1.14 eV) confirms kinetic trapping, while AIMD at 600 K shows no desorption, confirm ing thermal stability up to industrial service temperatures. Layer-resolved density of states reveals passivation of Fe surface states, and a computational hydrogen electrode free energy diagram shows that the inhibitor raises the activation bar rier for anodic dissolution by ∆∆G = +0.33 eV, corresponding to a predicted 4.2× reduction in corrosion current density. We validate our approach by cor relating four DFT descriptors against experimental inhibition efficiencies for 18 molecules (R2 = 0.94), establishing a predictive screening framework. Our results position MXene-based heterojunctions as a new class of high-performance, ther mally stable corrosion inhibitors and provide quantum-mechanical design rules for next-generation materials.\u003c/p\u003e","manuscriptTitle":"2D MXene-Based Heterojunctions as Industrial Corrosion Inhibitors","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2026-04-15 03:14:26","doi":"10.21203/rs.3.rs-9412241/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"3d1ffa34-6ee7-4e5c-a6a3-99f503a54ac5","owner":[],"postedDate":"April 15th, 2026","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":66273039,"name":"Materials Engineering"},{"id":66273040,"name":"Materials Theory and Modeling"}],"tags":[],"updatedAt":"2026-04-15T03:14:26+00:00","versionOfRecord":[],"versionCreatedAt":"2026-04-15 03:14:26","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-9412241","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-9412241","identity":"rs-9412241","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}