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Hence, the techniques that can capture and recover the used halocarbons with energy\u2010efficient methods have been recently received greater attention. In this contribution, we report the capture of dichlorodifluoromethane (R12), which has high global warming and ozone depletion potential, using covalent organic polymers (COPs). The defect\u2010engineered COPs were synthesized and demonstrated outstanding sorption capacities, ~226\u2005wt\u2009% of R12 combined with linear\u2010shaped adsorption isotherms. We further identified the plausible microscopic adsorption mechanism of the investigated COPs via grand canonical Monte Carlo simulations applied to non\u2010defective and a collection of atomistic models of the defective COPs. The modeling work suggests that significant R12 adsorption performance is attributed to a gradual increment of porosities due to isolated\/interconnected micro\u2010\/meso\u2010pore channels and the change of the long\u2010range ordering of both COPs. The successive hierarchical\u2010pore\u2010filling mechanism promotes R12 molecular adsorption via moderate van der Waals adsorbate\u2010adsorbent interactions in the micropores of both COPs at low pressure followed by adsorbate\u2010adsorbate interactions in the extra\u2010voids created at moderate to high pressure ranges. This continuous pore\u2010filling mechanism makes defective COPs as promising sorbents for halocarbon adsorption.<\/jats:p>","DOI":"10.1002\/cphc.202400283","type":"journal-article","created":{"date-parts":[[2024,4,18]],"date-time":"2024-04-18T02:44:16Z","timestamp":1713408256000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Molecular\u2010Level Insight into the Chlorofluorocarbons Adsorption by Defective Covalent Organic Polymers"],"prefix":"10.1002","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5057-799X","authenticated-orcid":false,"given":"Jian","family":"Shen","sequence":"first","affiliation":[{"name":"Energy and Environment Directorate Pacific Northwest National Laboratory  Richland, Washington 99352 United States"},{"name":"College of Environment and Resources Xiangtan University  Xiangtan 411105 P.R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2025-4115","authenticated-orcid":false,"given":"Mohammad","family":"Wahiduzzaman","sequence":"additional","affiliation":[{"name":"ICGM, Univ. Montpellier, CNRS, ENSCM  Montpellier 34095 France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3989-7815","authenticated-orcid":false,"given":"Abhishek","family":"Kumar","sequence":"additional","affiliation":[{"name":"Energy and Environment Directorate Pacific Northwest National Laboratory  Richland, Washington 99352 United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2271-6213","authenticated-orcid":false,"given":"Dushyant","family":"Barpaga","sequence":"additional","affiliation":[{"name":"Energy and Environment Directorate Pacific Northwest National Laboratory  Richland, Washington 99352 United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"B.","family":"Peter McGrail","sequence":"additional","affiliation":[{"name":"Energy and Environment Directorate Pacific Northwest National Laboratory  Richland, Washington 99352 United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7814-4467","authenticated-orcid":false,"given":"Praveen K","family":"Thallapally","sequence":"additional","affiliation":[{"name":"Energy and Environment Directorate Pacific Northwest National Laboratory  Richland, Washington 99352 United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2096-0450","authenticated-orcid":false,"given":"Guillaume","family":"Maurin","sequence":"additional","affiliation":[{"name":"ICGM, Univ. Montpellier, CNRS, ENSCM  Montpellier 34095 France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2079-4798","authenticated-orcid":false,"given":"Radha","family":"Kishan Motkuri","sequence":"additional","affiliation":[{"name":"Energy and Environment Directorate Pacific Northwest National Laboratory  Richland, Washington 99352 United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,9,23]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"crossref","unstructured":"K. Peterman M. Cordes Paris: The Paris Agreement and the Path Beyond. 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