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Since catalysis is inherently a localized phenomenon and CO\n                    <jats:sub>2<\/jats:sub>\n                    tends to adsorb at the metal centers due to differences in electronegativity, detailed information on the mechanisms of CO\n                    <jats:sub>2<\/jats:sub>\n                    capture can be obtained by studying simplified molecular models, such as transition\u2010metal dimers. Using such dimer models, this article addresses the importance of\n                    <jats:italic>d<\/jats:italic>\n                    \u2010orbitals that facilitate the adsorption and activation of a CO\n                    <jats:sub>2<\/jats:sub>\n                    molecule. In addition, the influence of back\u2010bonding is observed, where electrons from the filled 2\n                    <jats:italic>\u03c0<\/jats:italic>\n                    orbitals of CO\n                    <jats:sub>2<\/jats:sub>\n                    are donated to the vacant orbitals of metal atoms, in different adsorption configurations of CO\n                    <jats:sub>2<\/jats:sub>\n                    molecule. The findings elucidate a clear connection between back\u2010bonding and CO\n                    <jats:sub>2<\/jats:sub>\n                    adsorption mechanism, highlighting particular configurations that facilitate optimal activation. Through evaluation of the correlation among\n                    <jats:italic>d<\/jats:italic>\n                    \u2010orbitals, back\u2010bonding, and CO\n                    <jats:sub>2<\/jats:sub>\n                    activation within transition\u2010metal dimers, a viable approach is presented to design efficient catalysts to capture carbon dioxide.\n                  <\/jats:p>","DOI":"10.1002\/cphc.202500538","type":"journal-article","created":{"date-parts":[[2025,11,18]],"date-time":"2025-11-18T18:16:41Z","timestamp":1763489801000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Role of Back\u2010Donation Deciphering CO\n                    <sub>2<\/sub>\n                    Adsorption Modes on 3\n                    <i>d<\/i>\n                    \u2010Transition Metals"],"prefix":"10.1002","volume":"27","author":[{"given":"Saptarshi Ghosh","family":"Dastider","sequence":"first","affiliation":[{"name":"Department of Chemistry Central University of Punjab  Bathinda 151401 India"},{"name":"Department of Physics and Astrophysics University of Delhi  New Delhi 110007 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Krishna Kanta","family":"Haldar","sequence":"additional","affiliation":[{"name":"Department of Chemistry Central University of Punjab  Bathinda 151401 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Arup","family":"Banerjee","sequence":"additional","affiliation":[{"name":"Theoretical and Computational Physics Section Raja Ramanna Centre for Advanced Technology  Indore 452013 India"},{"name":"Homi Bhabha National Institute  Training School Complex, Anushaktinagar Mumbai 400094 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9051-2514","authenticated-orcid":false,"given":"Krishnakanta","family":"Mondal","sequence":"additional","affiliation":[{"name":"Department of Physics and Astrophysics University of Delhi  New Delhi 110007 India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,11,18]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1110252"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201409282"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4CS00122B"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcat.2018.01.035"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aal3573"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CC07212G"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/ente.201600659"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6RA20715D"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP07197J"},{"key":"e_1_2_8_11_1","volume":"15","author":"Zhang Z.","year":"2024","journal-title":"Nat. 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