{"id":2955,"date":"2023-02-18T11:08:00","date_gmt":"2023-02-18T10:08:00","guid":{"rendered":"https:\/\/site.uit.no\/nordco2\/?p=2955"},"modified":"2024-10-11T12:20:38","modified_gmt":"2024-10-11T10:20:38","slug":"research-article-kth-and-uu-2","status":"publish","type":"post","link":"https:\/\/site.uit.no\/nordco2\/2023\/02\/18\/research-article-kth-and-uu-2\/","title":{"rendered":"Research Article: KTH and UU"},"content":{"rendered":"\n<figure class=\"wp-block-image size-large\"><img decoding=\"async\" src=\"https:\/\/onlinelibrary.wiley.com\/cms\/asset\/8dacc3fa-b0dc-4aaf-aa61-34988d97f821\/anie202218728-toc-0001-m.jpg\" alt=\"graphical abstract\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>Title:<\/strong><br><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/anie.202218728\" data-type=\"URL\" data-id=\"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/anie.202218728\">Alternating Metal-Ligand Coordination Improves Electrocatalytic CO<sub>2<\/sub>\u00a0Reduction by a Mononuclear Ru Catalyst<\/a><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Abstract:<br>Molecular electrocatalysts for CO<sub>2<\/sub>-to-CO conversion often operate at large overpotentials, due to the large barrier for C\u2212O bond cleavage. Illustrated with ruthenium polypyridyl catalysts, we herein propose a mechanistic route that involves one metal center that acts as both Lewis base and Lewis acid at different stages of the catalytic cycle, by density functional theory in corroboration with experimental FTIR. The nucleophilic character of the Ru center manifests itself in the initial attack on CO<sub>2<\/sub>\u00a0to form [<strong>Ru<\/strong>-CO<sub>2<\/sub>]<sup>0<\/sup>, while its electrophilic character allows for the formation of a 5-membered metallacyclic intermediate, [<strong>Ru<\/strong>-CO<sub>2<\/sub>CO<sub>2<\/sub>]<sup>0,<em>c<\/em><\/sup>, by addition of a second CO<sub>2<\/sub>\u00a0molecule and intramolecular cyclization. The calculated activation barrier for C\u2212O bond cleavage via the metallacycle is decreased by 34.9\u2005kcal\u2009mol<sup>\u22121<\/sup>\u00a0as compared to the non-cyclic adduct in the two electron reduced state of complex\u00a0<strong>1<\/strong>. Such metallacyclic intermediates in electrocatalytic CO<sub>2<\/sub>\u00a0reduction offer a new design feature that can be implemented consciously in future catalyst designs.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Find a list of publications by\u00a0NordCO<sub>2<\/sub>\u00a0members on our\u00a0<a href=\"https:\/\/site.uit.no\/nordco2\/publications\/\">Publications<\/a>\u00a0page\u00a0\ud83d\ude42<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Title:Alternating Metal-Ligand Coordination Improves Electrocatalytic CO2\u00a0Reduction by a Mononuclear Ru Catalyst Abstract:Molecular electrocatalysts for CO2-to-CO conversion often operate at large overpotentials, due to the large &hellip;<\/p>\n","protected":false},"author":514,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"image","meta":{"ngg_post_thumbnail":0,"footnotes":""},"categories":[8],"tags":[],"class_list":["post-2955","post","type-post","status-publish","format-image","hentry","category-research","post_format-post-format-image"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.8 - 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