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The activity and selectivity of CO<jats:sub>2<\/jats:sub> electro reduction have been shown to change significantly when the surface morphology (steps, kinks, and edges) of these catalysts is altered. In light of this, size and morphology dependent activity of selected copper clusters, Cu<jats:sub>n<\/jats:sub> (n=2\u201320) have been evaluated for the activation and reduction of CO<jats:sub>2<\/jats:sub> molecule. The phase\u2010space of these copper clusters is rich in conformations of distinct morphologies starting from planar, 2D geometries to prolate\u2010shaped geometries and also high\u2010symmetry structures. The binding efficiency and the activation of CO<jats:sub>2<\/jats:sub> are highest for medium sized clusters (n=9\u201317) with prolate\u2010morphologies as compared to small or larger sized Cu<jats:sub>n<\/jats:sub>CO<jats:sub>2<\/jats:sub> clusters that are existing mainly as planar (triangular, tetragonal etc.) or highly\u2010symmetric geometries (icosahedron, capped\u2010icosahedron etc.), respectively. The best performing (prolate\u2010shaped) Cu<jats:sub>n<\/jats:sub>CO<jats:sub>2<\/jats:sub> conformations are quite fluxional and also they are thermally stable, as demonstrated by the molecular dynamics simulations. Furthermore, on these Cu<jats:sub>n<\/jats:sub>CO<jats:sub>2<\/jats:sub> conformations, the step\u2010by\u2010step hydrogenation pathways of CO<jats:sub>2<\/jats:sub> to produce value\u2010added products like methanol, formic acid, and methane are exceptionally favorable and energy\u2010efficient.<\/jats:p>","DOI":"10.1002\/cphc.202400442","type":"journal-article","created":{"date-parts":[[2024,9,11]],"date-time":"2024-09-11T22:15:34Z","timestamp":1726092934000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Size and Morphology Dependent Activity of Cu Clusters for CO<sub>2<\/sub> Activation and Reduction: A First Principles Investigation"],"prefix":"10.1002","volume":"25","author":[{"given":"Seerat","family":"Amin","sequence":"first","affiliation":[{"name":"Physical and Materials Chemistry Division CSIR-National Chemical Laboratory (CSIR-NCL)  Pune 411008 India"},{"name":"Academy of Scientific and Innovative Research (AcSIR)  Ghaziabad 201002 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5090-1892","authenticated-orcid":false,"given":"Sailaja","family":"Krishnamurty","sequence":"additional","affiliation":[{"name":"Physical and Materials Chemistry Division CSIR-National Chemical Laboratory (CSIR-NCL)  Pune 411008 India"},{"name":"Academy of Scientific and Innovative Research (AcSIR)  Ghaziabad 201002 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2529-5453","authenticated-orcid":false,"given":"Manzoor","family":"Ahmad Dar","sequence":"additional","affiliation":[{"name":"Department of Chemistry Islamic University of Science and Technology  Awantipora, Jammu and Kashmir 192122 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8692-9835","authenticated-orcid":false,"given":"Krati","family":"Joshi","sequence":"additional","affiliation":[{"name":"Physical and Materials Chemistry Division CSIR-National Chemical Laboratory (CSIR-NCL)  Pune 411008 India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,11,3]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.est.3c09420"},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-earth-031621-081700"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.spc.2024.01.004"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.psep.2023.02.046"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.3390\/en16031167"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.est.2023.110347"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcou.2019.05.017"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1186\/s42480-019-0007-7"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2023.128178"},{"key":"e_1_2_9_10_1","doi-asserted-by":"crossref","unstructured":"S.\u2005P. 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