First-principles study of a hydrogen storage material Beryllium borohydride

First-principles study of a hydrogen storage material Beryllium borohydride | 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First-principles study of a hydrogen storage material Beryllium borohydride Saadi Berri This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6733670/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 First-principles calculations were performed to investigate the structural, electronic, and hydrogen storage properties of Be(BH4)2 using density functional theory (DFT). First, we evaluate the structural stability of Be(BH4)2 hydrides using formation enthalpy calculations. The calculated lattice parameter of the Be(BH4)2 compound is in good agreement with the available experimental parameters. The study of the electronic band structure and density of states of this compound reveals that Be(BH4)2 is an insulator. In this regard, Be(BH4)2 has demonstrated its interest in hydrogen storage applications, despite its high hydrogen volume density of 125.13 g/L and a gravimetric hydrogen density of 20.83 wt %, exceeding that of the U.S. Department of Energy for 2025. Our study predicts the applicability of Be(BH4)2 hydride as promising solid-state hydrogen storage materials. High Energy and Particle Physics Be(BH4)2‎ Density functional theory Hydrogen storage Full Text Additional Declarations The authors declare no competing interests. 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-6733670","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":461024417,"identity":"009a3ef6-a7b9-4c3f-9f78-b28caebd0829","order_by":0,"name":"Saadi Berri","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA7ElEQVRIiWNgGAWjYBACAxCRACIOMzY++ABlfyBSC3Oz4QwIm3EGQS1gcIC9TZqHGC3m7L3PPjz4YyfPd5yxQdq2zS6Pn72BsbkCjxbLnuPGMxLbkg1nHmZsMM5tSy6W7DnA2HgGn8NupDEzJDYwM24AaknObWNO3HAjgf1hAz4t958xMyT8qbcHaTls2VYP0sLYiFfLDTagFrbDiUAtjc2MbYcJa7HsATms7Xgy0C/NjD3njifO7DnYiFeLOfsxZsYff6pt+84ff/7jR1l1Yj9780G8WlABIxuYJF4DEPwhRfEoGAWjYBSMFAAAp3BWkDPK4JgAAAAASUVORK5CYII=","orcid":"https://orcid.org/0000-0003-4392-9461","institution":"Faculty of Science, University of M’sila, 28000 M'sila Algeria","correspondingAuthor":true,"prefix":"","firstName":"Saadi","middleName":"","lastName":"Berri","suffix":""}],"badges":[],"createdAt":"2025-05-23 14:21:17","currentVersionCode":1,"declarations":{"humanSubjects":false,"vertebrateSubjects":false,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":false},"doi":"10.21203/rs.3.rs-6733670/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6733670/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":83542790,"identity":"9f1cc1b4-0cb4-457b-81d0-483f61024b0e","added_by":"auto","created_at":"2025-05-28 08:32:34","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":353755,"visible":true,"origin":"","legend":"","description":"","filename":"hydrogenstorageofBerylliumborohydride.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6733670/v1_covered_418af8d4-73b9-410e-8039-357679435a66.pdf"}],"financialInterests":"The authors declare no competing interests.","formattedTitle":"\u003cp\u003eFirst-principles study of a hydrogen storage material Beryllium borohydride\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"Faculty of Science, University of M’sila, 28000 M'sila Algeria","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":"Be(BH4)2‎, Density functional theory, Hydrogen storage","lastPublishedDoi":"10.21203/rs.3.rs-6733670/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6733670/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eFirst-principles calculations were performed to investigate the structural, electronic, and hydrogen storage properties of Be(BH4)2 using density functional theory (DFT). 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