{"paper_id":"498d3dea-b5da-4e2a-b690-6f0de7f52af8","body_text":"Influence of the defect of activated carbon surface on cigarette smoke components adsorption: A DFT 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 Influence of the defect of activated carbon surface on cigarette smoke components adsorption: A DFT study Xinxin Li, Lu Ning, Jiangfei Yin, Jing Che, Congxin Chen, Qiang Liu, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7504559/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 Density functional theory (DFT) was employed to systematically investigate the adsorption behaviors of CO, N₂O, nicotine, and phenol on complete and defective activated carbon surfaces. Structural optimizations and frequency analyses of calculation configurations were performed at the B3LYP/def2svp level, while single-point energy calculations utilized the B3LYP/def2tzvp basis set. The study revealed that defective carbon surfaces exhibited significantly higher adsorption capacities than the pristine counterparts, as evidenced by lower adsorption energies for all target molecules. To elucidate the underlying mechanisms, wave function analyses, Mayer bond order, electrostatic potential, Frontier molecular orbital, and Hirshfeld atomic charges were conducted. These investigations demonstrated that surface defects enhance local electronegativity and chemical reactivity at adsorption sites, facilitating stronger interactions with polar constituents of cigarette smoke. Specifically, defect-induced electron redistribution promoted charge transfer and orbital hybridization, critical for the chemisorption of toxicants. This theoretical framework advances the understanding of structure-activity relationships in carbon-based adsorbents, offering strategic insights for designing high-performance materials to mitigate hazardous components in tobacco smoke. cigarette smoke carbonaceous surface adsorption mechanism density functional theory Full Text Additional Declarations No competing interests reported. Supplementary Files SupportingInformation.docx 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. 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study\",\"fulltext\":[],\"fulltextSource\":\"\",\"fullText\":\"\",\"funders\":[],\"hasAdminPriorityOnWorkflow\":false,\"hasManuscriptDocX\":false,\"hasOptedInToPreprint\":true,\"hasPassedJournalQc\":\"\",\"hasAnyPriority\":false,\"hideJournal\":true,\"highlight\":\"\",\"institution\":\"\",\"isAcceptedByJournal\":false,\"isAuthorSuppliedPdf\":true,\"isDeskRejected\":\"\",\"isHiddenFromSearch\":false,\"isInQc\":false,\"isInWorkflow\":false,\"isPdf\":true,\"isPdfUpToDate\":true,\"isWithdrawnOrRetracted\":false,\"journal\":{\"display\":true,\"email\":\"info@researchsquare.com\",\"identity\":\"researchsquare\",\"isNatureJournal\":false,\"hasQc\":true,\"allowDirectSubmit\":true,\"externalIdentity\":\"\",\"sideBox\":\"\",\"snPcode\":\"\",\"submissionUrl\":\"/submission\",\"title\":\"Research 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Structural optimizations and frequency analyses of calculation configurations were performed at the B3LYP/def2svp level, while single-point energy calculations utilized the B3LYP/def2tzvp basis set. The study revealed that defective carbon surfaces exhibited significantly higher adsorption capacities than the pristine counterparts, as evidenced by lower adsorption energies for all target molecules. To elucidate the underlying mechanisms, wave function analyses, Mayer bond order, electrostatic potential, Frontier molecular orbital, and Hirshfeld atomic charges were conducted. These investigations demonstrated that surface defects enhance local electronegativity and chemical reactivity at adsorption sites, facilitating stronger interactions with polar constituents of cigarette smoke. Specifically, defect-induced electron redistribution promoted charge transfer and orbital hybridization, critical for the chemisorption of toxicants. This theoretical framework advances the understanding of structure-activity relationships in carbon-based adsorbents, offering strategic insights for designing high-performance materials to mitigate hazardous components in tobacco smoke.\\u003c/p\\u003e\",\"manuscriptTitle\":\"Influence of the defect of activated carbon surface on cigarette smoke components adsorption: A DFT study\",\"msid\":\"\",\"msnumber\":\"\",\"nonDraftVersions\":[{\"code\":1,\"date\":\"2025-10-09 11:56:34\",\"doi\":\"10.21203/rs.3.rs-7504559/v1\",\"editorialEvents\":[{\"type\":\"communityComments\",\"content\":0}],\"status\":\"published\",\"journal\":{\"display\":true,\"email\":\"info@researchsquare.com\",\"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\":\"b27fde93-3751-41c7-a247-6c4502785285\",\"owner\":[],\"postedDate\":\"October 9th, 2025\",\"published\":true,\"recentEditorialEvents\":[],\"rejectedJournal\":[],\"revision\":\"\",\"amendment\":\"\",\"status\":\"posted\",\"subjectAreas\":[],\"tags\":[],\"updatedAt\":\"2025-11-10T11:38:33+00:00\",\"versionOfRecord\":[],\"versionCreatedAt\":\"2025-10-09 11:56:34\",\"video\":\"\",\"vorDoi\":\"\",\"vorDoiUrl\":\"\",\"workflowStages\":[]},\"version\":\"v1\",\"identity\":\"rs-7504559\",\"journalConfig\":\"researchsquare\"},\"__N_SSP\":true},\"page\":\"/article/[identity]/[[...version]]\",\"query\":{\"redirect\":\"/article/rs-7504559\",\"identity\":\"rs-7504559\",\"version\":[\"v1\"]},\"buildId\":\"8U1c8b4HqxoKbykW_rLl7\",\"isFallback\":false,\"isExperimentalCompile\":false,\"dynamicIds\":[84888],\"gssp\":true,\"scriptLoader\":[]}","source_license":"CC-BY-4.0","license_restricted":false}