The chlorination mechanism of arsenic during the arsenopyrite decomposition: Experimental and theoretical study

The chlorination mechanism of arsenic during the arsenopyrite decomposition: Experimental and 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 Research Article The chlorination mechanism of arsenic during the arsenopyrite decomposition: Experimental and theoretical study Chan Zou, Rui Liang, Huimin Liu, Zhong Lin, Chunbo Wang This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7331372/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 10 Feb, 2026 Read the published version in Waste Disposal & Sustainable Energy → Version 1 posted 13 You are reading this latest preprint version Abstract Mode of occurrence of arsenic and flue gas components significantly influences its migration behavior. However, research on microscopic forms of arsenic and chlorination mechanism of arsenic remains limited. This study systematically elucidates arsenic's speciation characteristics and elucidates its chlorination reaction pathways through combined experimental and theoretical analyses. The sequential chemical extraction results show that arsenic has a high affinity for pyritic sulfur. In addition, DFT calculation results indicate that arsenic in pyrite exhibits two primary speciation modes, and the structure of substitutional arsenic is more stable compared to superficial arsenic. First, physisorption interactions between HCl and distinct FeS₂(100) surface terminations containing arsenic were identified as the dominant pathway. For chlorination mechanism of arsenic, arsenic chloride desorption is the most difficult to occur, and arsenic chloride formation for the superficial arsenic structure was easier compared to the substitutional arsenic structure. Thermodynamic and kinetic analyses indicate that higher reaction temperatures can enhance the formation of arsenic chloride, and the more arsenic chloride will be generated on surface with superficial arsenic. The combined experimental and computational results systematically elucidate arsenic's speciation characteristics during pyrite decomposition and delineate its chlorination reaction pathways, thereby establishing a theoretical framework for arsenic transformation dynamics and capture efficiency during combustion processes. arsenic mode of occurrence chlorination mechanism arsenopyrite density functional theory Full Text Additional Declarations No competing interests reported. Supplementary Files SupportingInformation.docx Cite Share Download PDF Status: Published Journal Publication published 10 Feb, 2026 Read the published version in Waste Disposal & Sustainable Energy → Version 1 posted Editorial decision: Revision requested 03 Sep, 2025 Reviews received at journal 02 Sep, 2025 Reviews received at journal 02 Sep, 2025 Reviewers agreed at journal 31 Aug, 2025 Reviewers agreed at journal 31 Aug, 2025 Reviews received at journal 28 Aug, 2025 Reviews received at journal 26 Aug, 2025 Reviewers agreed at journal 20 Aug, 2025 Reviewers agreed at journal 19 Aug, 2025 Reviewers invited by journal 18 Aug, 2025 Editor assigned by journal 13 Aug, 2025 Submission checks completed at journal 12 Aug, 2025 First submitted to journal 09 Aug, 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. 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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-7331372","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":503360991,"identity":"af0cffb3-0275-4691-8592-c945a40e3c71","order_by":0,"name":"Chan Zou","email":"","orcid":"","institution":"Wuhan University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Chan","middleName":"","lastName":"Zou","suffix":""},{"id":503360992,"identity":"55d019b0-b885-4ea4-a767-7059b624ad29","order_by":1,"name":"Rui Liang","email":"","orcid":"","institution":"Wuhan University of 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