{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T06:44:22Z","timestamp":1792046662368,"version":"4.4.0"},"reference-count":201,"publisher":"Wiley","license":[{"start":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T00:00:00Z","timestamp":1791936000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T00:00:00Z","timestamp":1791936000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100001321","name":"National Research Foundation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001321","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Small"],"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Metal\u2013organic frameworks (MOFs) have emerged as promising porous materials for CO\n                    <jats:sub>2<\/jats:sub>\n                    capture due to their tunable pore structures and chemically versatile adsorption sites. However, achieving efficient capture at low CO\n                    <jats:sub>2<\/jats:sub>\n                    concentrations while balancing adsorption strength, regeneration, and structural stability remains challenging. Existing reviews often treat experimental and computational investigations separately, limiting the development of unified design principles. This review integrates experimental insights with multiscale computational approaches, including density functional theory (DFT), grand canonical Monte Carlo, molecular dynamics, and computational fluid dynamics (CFD). DFT calculations provide molecular\u2010level understanding of adsorption behavior, highlighting the role of electronic structure at open metal sites and functionalized pores. Classical simulations predict adsorption capacity, selectivity, and diffusion, while CFD extends these insights to macroscopic transport and process\u2010level performance, enabling direct comparison with experiments. In addition, emerging data\u2010driven approaches are discussed to uncover structure\u2013property relationships and accelerate performance prediction across large materials spaces. The integration of these methods establishes a closed\u2010loop framework linking theory, simulation, and experiment, guiding the rational design of efficient and stable porous materials for practical CO\n                    <jats:sub>2<\/jats:sub>\n                    capture applications.\n                  <\/jats:p>","DOI":"10.1002\/smll.76202","type":"journal-article","created":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T05:54:16Z","timestamp":1792043656000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["CO\n                    <sub>2<\/sub>\n                    Capture in MOFs: Connecting Experiments, Multiscale Simulations, and Data\u2010Driven Approaches"],"prefix":"10.1002","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6132-3362","authenticated-orcid":false,"given":"Prakash","family":"Govindaraj","sequence":"first","affiliation":[{"name":"Department of Energy Science and Technology Environmental Waste Recycle Institute Myongji University Yongin Gyeonggi\u2010do Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5024-0174","authenticated-orcid":false,"given":"M. V.","family":"Jyothirmai","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering Indian Institute of Technology Kanpur Kanpur India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3643-0259","authenticated-orcid":false,"given":"Kathirvel","family":"Venugopal","sequence":"additional","affiliation":[{"name":"Department of Physics and Nanotechnology SRM Institute of Science and Technology Kattankulathur Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6048-652X","authenticated-orcid":false,"given":"Rajkamal","family":"Anand","sequence":"additional","affiliation":[{"name":"Institute of Advanced Aerospace Technology Seoul National University Seoul Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0467-7137","authenticated-orcid":false,"given":"Hern","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Energy Science and Technology Environmental Waste Recycle Institute Myongji University Yongin Gyeonggi\u2010do Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,10,14]]},"reference":[{"key":"e_1_2_11_2_1","volume-title":"Our World in Data","author":"Ritchie H.","year":"2022"},{"key":"e_1_2_11_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.rser.2021.111710"},{"key":"e_1_2_11_4_1","volume-title":"Visual Capitalist","author":"O\u011fuz 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