{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T05:27:51Z","timestamp":1788845271483,"version":"build-2803163510"},"reference-count":133,"publisher":"Wiley","license":[{"start":{"date-parts":[[2026,4,28]],"date-time":"2026-04-28T00:00:00Z","timestamp":1777334400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,4,28]],"date-time":"2026-04-28T00:00:00Z","timestamp":1777334400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100001804","name":"Canada Research Chairs","doi-asserted-by":"publisher","award":["CRC\u20102022\u201000280"],"award-info":[{"award-number":["CRC\u20102022\u201000280"]}],"id":[{"id":"10.13039\/501100001804","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["advanced.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Advanced Science"],"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Although the metal within the secondary building unit of a metal\u2010organic framework is frequently studied as an active site, there is significantly less work exploring the linker effects. This work employs density functional theory (DFT) calculations to evaluate how linker atoms influence the carbon dioxide reduction reaction (CO\n                    <jats:sub>2<\/jats:sub>\n                    RR) in a series of 2D copper\u2010based metal\u2010organic frameworks (Cu MOFs). Regarding CO\n                    <jats:sub>2<\/jats:sub>\n                    RR selectivity, our results suggest that linker and copper single atoms preferentially facilitate *COOH and *OCHO intermediate formation, respectively, and that linker atoms facilitate H\u2010shuttling to metal sites. Further, we find that the three Cu MOFs featuring NH\u2010coordinated copper atoms exhibit the highest activity as predicted by DFT calculations. Analysis of the atomic electronic structure reveals linker electrostatics as a descriptor for CO\n                    <jats:sub>2<\/jats:sub>\n                    activation and proton adsorption.\n                  <\/jats:p>","DOI":"10.1002\/advs.202522176","type":"journal-article","created":{"date-parts":[[2026,4,28]],"date-time":"2026-04-28T17:40:46Z","timestamp":1777398046000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["The Importance of Metal\u2010Organic Framework Linker Atoms for CO\n                    <sub>2<\/sub>\n                    Reduction: A DFT Study"],"prefix":"10.1002","author":[{"given":"Ugochukwu","family":"Nwosu","sequence":"first","affiliation":[{"name":"Department of Chemistry Simon Fraser University  Burnaby Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1192-4634","authenticated-orcid":false,"given":"Samira","family":"Siahrostami","sequence":"additional","affiliation":[{"name":"Department of Chemistry Simon Fraser University  Burnaby Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,4,28]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"crossref","first-page":"4811","DOI":"10.5194\/essd-14-4811-2022","article-title":"Global Carbon Budget 2022","volume":"14","author":"Friedlingstein P.","year":"2022","journal-title":"Earth System Science Data"},{"key":"e_1_2_9_3_1","doi-asserted-by":"crossref","first-page":"3266","DOI":"10.1002\/cphc.201700736","article-title":"Electrochemical CO2 Reduction: A Classification Problem","volume":"18","author":"Bagger A.","year":"2017","journal-title":"Chemphyschem"},{"key":"e_1_2_9_4_1","doi-asserted-by":"crossref","first-page":"2136","DOI":"10.1021\/acscatal.5b02550","article-title":"Tuning the Catalytic Activity and Selectivity of Cu for CO2 Electroreduction in the Presence of Halides","volume":"6","author":"Varela A. 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