Simulation Study on the Adsorption Effect of Modified Black Phosphorus on Volatile Organic Compounds

Simulation Study on the Adsorption Effect of Modified Black Phosphorus on Volatile Organic Compounds | 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 Simulation Study on the Adsorption Effect of Modified Black Phosphorus on Volatile Organic Compounds YuXi Luo, Jiachen Xu, Zhang-e peng, Lin Liu, Wenxuan Qu This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8076828/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 22 Apr, 2026 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract Context As an emerging two-dimensional material, black phosphorus (BP) shows unique advantages in air purification and gas adsorption due to its special structure and high surface area. To improve pristine BP's limited adsorption, this study uses density functional theory (DFT) to simulate adsorption effects and structural changes of BP doped with ten elements (such as N and As) on volatile organic compounds (VOCs). Results show that during formaldehyde adsorption on bilayer BP, the R-site with larger contact area has the smallest adsorption energy, indicating chemical adsorption and best performance, with structural changes in both BP and formaldehyde. Doping greatly improves BP's adsorption, with Al-doped BP at the R-site showing nearly three times better formaldehyde adsorption than intrinsic BP. Analysis of electronic properties and charge transfer shows that electron state reconstruction in doped bilayer BP strengthens interaction with polar molecules, enhancing adsorption ability. The doped BP system adsorbs oxygen-containing VOCs (e.g., acetone, acetaldehyde) better than non-polar molecules (e.g., methane, benzene). These findings help screen and develop high-performance 2D adsorption materials. Methods All calculations used DFT with GGA-PBE and LDA. A plane-wave basis set (480 eV cutoff) and ultrasoft pseudopotentials were used. The Brillouin zone was sampled with a 2×2×2 k-point grid. Adsorption energies were calculated, and electronic properties like charge density and Mulliken charge transfer were analyzed. All simulations used the CASTEP module in Materials Studio. Black phosphorus Density functional theory Doping modification Molecular Simulation Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 22 Apr, 2026 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 12 Nov, 2025 Editor assigned by journal 12 Nov, 2025 Submission checks completed at journal 12 Nov, 2025 First submitted to journal 10 Nov, 2025 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-8076828","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":543773783,"identity":"0b4f0378-389b-49a2-874e-04d6290ae8bd","order_by":0,"name":"YuXi Luo","email":"","orcid":"","institution":"","correspondingAuthor":false,"prefix":"","firstName":"YuXi","middleName":"","lastName":"Luo","suffix":""},{"id":543773784,"identity":"c5152e77-f086-4578-a4d6-424633ee7c0b","order_by":1,"name":"Jiachen Xu","email":"","orcid":"","institution":"","correspondingAuthor":false,"prefix":"","firstName":"Jiachen","middleName":"","lastName":"Xu","suffix":""},{"id":543773785,"identity":"02f71a63-97d7-41cd-82c0-fd8858d8cb07","order_by":2,"name":"Zhang-e peng","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA10lEQVRIiWNgGAWjYDACCQglx8AMothI0GLMwMxMopbEBgZitcjPbj724OOO2vT57fwHGD6UHWbgn92AXwvjnGPphjPPHM/dcJiZgXHGucMMEncO4NfCLJFjJs3bdix3A9AvzLxthxkMJBLwa2GTyP8m/bftWLp8M1DLX2K08EjksEkzttUkMAAdxsxIjBYJiTRzw962A4ZAvxgc7DmXziNxg4AW+RnJzx78bKuTl+8/+PDBjzJrOf4ZBLQwQOLiMJh1AORSguqhWuqIUTgKRsEoGAUjFQAAZVo92phxq90AAAAASUVORK5CYII=","orcid":"","institution":"","correspondingAuthor":true,"prefix":"","firstName":"Zhang-e","middleName":"","lastName":"peng","suffix":""},{"id":543773786,"identity":"eef364f8-184d-4070-9d8b-834173263532","order_by":3,"name":"Lin Liu","email":"","orcid":"","institution":"","correspondingAuthor":false,"prefix":"","firstName":"Lin","middleName":"","lastName":"Liu","suffix":""},{"id":543773787,"identity":"18b49be3-1d14-4342-9465-64af146b66c2","order_by":4,"name":"Wenxuan Qu","email":"","orcid":"","institution":"","correspondingAuthor":false,"prefix":"","firstName":"Wenxuan","middleName":"","lastName":"Qu","suffix":""}],"badges":[],"createdAt":"2025-11-10 12:08:30","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-8076828/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-8076828/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s00894-026-06681-z","type":"published","date":"2026-04-22T15:58:25+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":107928048,"identity":"af3bc33c-36b2-41f4-8d86-c3d1337d248f","added_by":"auto","created_at":"2026-04-27 16:06:49","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":2436121,"visible":true,"origin":"","legend":"","description":"","filename":"SimulationStudyontheAdsorptionEffectofModifiedBlackPhosphorusonVolatileOrganicCompounds.pdf","url":"https://assets-eu.researchsquare.com/files/rs-8076828/v1_covered_074a1017-6f2c-4f04-9ebb-31017a55a1e5.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Simulation Study on the Adsorption Effect of Modified Black Phosphorus on Volatile Organic Compounds","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":"journal-of-molecular-modeling","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jmmo","sideBox":"Learn more about [Journal of Molecular Modeling](https://www.springer.com/journal/894)","snPcode":"894","submissionUrl":"https://submission.nature.com/new-submission/894/3","title":"Journal of Molecular Modeling","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Black phosphorus, Density functional theory, Doping modification, Molecular Simulation","lastPublishedDoi":"10.21203/rs.3.rs-8076828/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8076828/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003ch2\u003eContext\u003c/h2\u003e \u003cp\u003eAs an emerging two-dimensional material, black phosphorus (BP) shows unique advantages in air purification and gas adsorption due to its special structure and high surface area. To improve pristine BP's limited adsorption, this study uses density functional theory (DFT) to simulate adsorption effects and structural changes of BP doped with ten elements (such as N and As) on volatile organic compounds (VOCs). Results show that during formaldehyde adsorption on bilayer BP, the R-site with larger contact area has the smallest adsorption energy, indicating chemical adsorption and best performance, with structural changes in both BP and formaldehyde. Doping greatly improves BP's adsorption, with Al-doped BP at the R-site showing nearly three times better formaldehyde adsorption than intrinsic BP. Analysis of electronic properties and charge transfer shows that electron state reconstruction in doped bilayer BP strengthens interaction with polar molecules, enhancing adsorption ability. The doped BP system adsorbs oxygen-containing VOCs (e.g., acetone, acetaldehyde) better than non-polar molecules (e.g., methane, benzene). 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