Exploring an N-Type Conducting Polymer (BBL) as a Potential Gas Sensing Material for NH3 and H2S Detection: A Theoretical Study

Exploring an N-Type Conducting Polymer (BBL) as a Potential Gas Sensing Material for NH3 and H2S Detection: A Theoretical 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 Article Exploring an N-Type Conducting Polymer (BBL) as a Potential Gas Sensing Material for NH3 and H2S Detection: A Theoretical Study Sonu Sunny, Shivam Shah, Sushri Soumya Jena, Bhavika Gopalini, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4775641/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 27 Mar, 2025 Read the published version in Scientific Reports → Version 1 posted 13 You are reading this latest preprint version Abstract Conducting polymers (CPs) have garnered significant interest in being used as an active material in gas sensors mainly because of their structural flexibility, ease of synthesis, and enhanced performance at room temperature. The p-type CPs and their composites are mostly studied in gas sensing, which, unfortunately, exhibit limitations in terms of selectivity, stability, and sensitivity toward reducing gases. This study focuses on one of the widely studied n-type polymers, BBL(benzimidazobenzophenanthroline), as an active material for the detection of two reducing gases, namely, ammonia (NH3)and hydrogen sulfide (H2S), theoretically. Through molecular dynamics (MD) simulation and density functional theory (DFT)approach, we understand the adsorption behavior and selectivity of NH3 and H2S in the BBL film. Our results show that BBL displays remarkable adsorption for ammonia gas compared to hydrogen sulfide gas without compromising the π − π stacked crystallites within the polymer film. The DFT calculations show the adsorption energy of -0.32 eV and -0.21 eV for NH3 and H2S, respectively. MD simulations show that adsorption takes place in the free voids within the thin films, helping the polymer films to maintain their crystallinity, which indicates, upon detection of reducing gases, the generated free electrons will be able to be smoothly transported through the π − π stack network. The detailed theoretical insights obtained from this study indicate the suitability of the n-type conducting polymer, BBL, for the detection of reducing gases. Physical sciences/Engineering/Chemical engineering Physical sciences/Materials science/Materials for devices Physical sciences/Materials science/Theory and computation Full Text Additional Declarations No competing interests reported. Supplementary Files SI.pdf Cite Share Download PDF Status: Published Journal Publication published 27 Mar, 2025 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Revision requested 06 Sep, 2024 Reviews received at journal 25 Aug, 2024 Reviews received at journal 13 Aug, 2024 Reviews received at journal 11 Aug, 2024 Reviewers agreed at journal 02 Aug, 2024 Reviewers agreed at journal 01 Aug, 2024 Reviewers agreed at journal 01 Aug, 2024 Reviewers agreed at journal 31 Jul, 2024 Reviewers invited by journal 31 Jul, 2024 Editor assigned by journal 31 Jul, 2024 Editor invited by journal 31 Jul, 2024 Submission checks completed at journal 31 Jul, 2024 First submitted to journal 21 Jul, 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-4775641","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":344860203,"identity":"f7d9c2c3-d084-4924-8b39-c20f5f7041a4","order_by":0,"name":"Sonu Sunny","email":"","orcid":"","institution":"Birla Institute of Technology and Science, Pilani","correspondingAuthor":false,"prefix":"","firstName":"Sonu","middleName":"","lastName":"Sunny","suffix":""},{"id":344860204,"identity":"1b6308a7-b93c-4ba6-aea4-2349bc1792d7","order_by":1,"name":"Shivam Shah","email":"","orcid":"","institution":"Birla Institute of Technology and Science, Pilani","correspondingAuthor":false,"prefix":"","firstName":"Shivam","middleName":"","lastName":"Shah","suffix":""},{"id":344860205,"identity":"1a3e3b24-0f8a-4235-b86e-ca272470e6a8","order_by":2,"name":"Sushri Soumya Jena","email":"","orcid":"","institution":"Birla Institute of Technology and Science, Pilani","correspondingAuthor":false,"prefix":"","firstName":"Sushri","middleName":"Soumya","lastName":"Jena","suffix":""},{"id":344860206,"identity":"b4f34643-0a15-4c16-bd24-48ef8411f22b","order_by":3,"name":"Bhavika Gopalini","email":"","orcid":"","institution":"Birla Institute of Technology and Science, Pilani","correspondingAuthor":false,"prefix":"","firstName":"Bhavika","middleName":"","lastName":"Gopalini","suffix":""},{"id":344860207,"identity":"c54452c2-1a30-489a-aabb-1eb5864b7e41","order_by":4,"name":"Arnab Hazra","email":"","orcid":"","institution":"Birla Institute of Technology and Science, Pilani","correspondingAuthor":false,"prefix":"","firstName":"Arnab","middleName":"","lastName":"Hazra","suffix":""},{"id":344860208,"identity":"79585ae4-3669-4a45-950d-8f13e5bf9f6c","order_by":5,"name":"Mohit Garg","email":"","orcid":"","institution":"Birla Institute of Technology and Science, Pilani","correspondingAuthor":false,"prefix":"","firstName":"Mohit","middleName":"","lastName":"Garg","suffix":""},{"id":344860209,"identity":"f6066c7f-1c09-4aa5-8611-a9df640526d3","order_by":6,"name":"Sarbani Ghosh","email":"data:image/png;base64,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","orcid":"","institution":"Birla Institute of Technology and Science, Pilani","correspondingAuthor":true,"prefix":"","firstName":"Sarbani","middleName":"","lastName":"Ghosh","suffix":""}],"badges":[],"createdAt":"2024-07-21 07:08:54","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4775641/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4775641/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1038/s41598-025-93977-4","type":"published","date":"2025-03-27T15:57:16+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":79605125,"identity":"df47ad00-4d5b-473f-9d1b-8d7f10fa599a","added_by":"auto","created_at":"2025-03-31 16:10:42","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":5743071,"visible":true,"origin":"","legend":"","description":"","filename":"preprint.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4775641/v1_covered_16de5730-8f26-47fb-82f9-d3aa68462def.pdf"},{"id":63368508,"identity":"926a9269-4146-4b54-870e-956679c6502d","added_by":"auto","created_at":"2024-08-27 11:37:57","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"supplement","size":1962052,"visible":true,"origin":"","legend":"","description":"","filename":"SI.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4775641/v1/d611660024db7c12627a7d01.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003eExploring an N-Type Conducting Polymer (BBL) as a Potential Gas Sensing Material for NH3 and H2S Detection: A Theoretical Study\u003c/p\u003e","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":"scientific-reports","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"scirep","sideBox":"Learn more about [Scientific Reports](http://www.nature.com/srep/)","snPcode":"","submissionUrl":"","title":"Scientific Reports","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Scientific Reports","inReviewEnabled":true,"inReviewRevisionsEnabled":true},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-4775641/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4775641/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"Conducting polymers (CPs) have garnered significant interest in being used as an active material in gas sensors mainly because of their structural flexibility, ease of synthesis, and enhanced performance at room temperature. The p-type CPs and their composites are mostly studied in gas sensing, which, unfortunately, exhibit limitations in terms of selectivity, stability, and sensitivity toward reducing gases. This study focuses on one of the widely studied n-type polymers, BBL(benzimidazobenzophenanthroline), as an active material for the detection of two reducing gases, namely, ammonia (NH3)and hydrogen sulfide (H2S), theoretically. Through molecular dynamics (MD) simulation and density functional theory (DFT)approach, we understand the adsorption behavior and selectivity of NH3 and H2S in the BBL film. Our results show that BBL displays remarkable adsorption for ammonia gas compared to hydrogen sulfide gas without compromising the π − π stacked crystallites within the polymer film. The DFT calculations show the adsorption energy of -0.32 eV and -0.21 eV for NH3 and H2S, respectively. MD simulations show that adsorption takes place in the free voids within the thin films, helping the polymer films to maintain their crystallinity, which indicates, upon detection of reducing gases, the generated free electrons will be able to be smoothly transported through the π − π stack network. The detailed theoretical insights obtained from this study indicate the suitability of the n-type conducting polymer, BBL, for the detection of reducing gases.","manuscriptTitle":"Exploring an N-Type Conducting Polymer (BBL) as a Potential Gas Sensing Material for NH3 and H2S Detection: A Theoretical Study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-08-27 11:37:52","doi":"10.21203/rs.3.rs-4775641/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2024-09-06T11:38:06+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2024-08-25T17:58:21+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2024-08-13T07:11:09+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2024-08-11T16:21:50+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"203818222720552098545883596712315794167","date":"2024-08-02T10:15:59+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"39566767408468469391365856702190934882","date":"2024-08-01T17:42:20+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"265315308737077387854735577639297599616","date":"2024-08-01T13:43:05+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"184214137565680012674670267504719813129","date":"2024-07-31T13:58:57+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2024-07-31T10:37:39+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2024-07-31T10:24:29+00:00","index":"","fulltext":""},{"type":"editorInvited","content":"","date":"2024-07-31T10:11:10+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2024-07-31T10:07:55+00:00","index":"","fulltext":""},{"type":"submitted","content":"Scientific Reports","date":"2024-07-21T07:07:32+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"scientific-reports","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"scirep","sideBox":"Learn more about [Scientific Reports](http://www.nature.com/srep/)","snPcode":"","submissionUrl":"","title":"Scientific Reports","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Scientific Reports","inReviewEnabled":true,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"0900f319-0651-4bdf-adec-2745c9226b74","owner":[],"postedDate":"August 27th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[{"id":36649839,"name":"Physical sciences/Engineering/Chemical engineering"},{"id":36649840,"name":"Physical sciences/Materials science/Materials for devices"},{"id":36649841,"name":"Physical sciences/Materials science/Theory and computation"}],"tags":[],"updatedAt":"2025-03-31T16:06:50+00:00","versionOfRecord":{"articleIdentity":"rs-4775641","link":"https://doi.org/10.1038/s41598-025-93977-4","journal":{"identity":"scientific-reports","isVorOnly":false,"title":"Scientific Reports"},"publishedOn":"2025-03-27 15:57:16","publishedOnDateReadable":"March 27th, 2025"},"versionCreatedAt":"2024-08-27 11:37:52","video":"","vorDoi":"10.1038/s41598-025-93977-4","vorDoiUrl":"https://doi.org/10.1038/s41598-025-93977-4","workflowStages":[]},"version":"v1","identity":"rs-4775641","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4775641","identity":"rs-4775641","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}