In an article recently published in the prestigious journal Nature Chemistry, researchers from Brazil, Germany and France present an innovative method for discovering and studying mixed-metal clusters.<\/p>\n
These materials, formed by atoms of metallic elements bound to organic molecules, are used as catalysts in many chemical and electrochemical processes, such as petroleum refining and the conversion of carbon dioxide into raw materials for industry.<\/p>\n
The study of mixed-metal clusters is very important in the context of catalyst development. However, this task is challenging, especially when it involves metastable materials, which exist only for short periods of time.<\/p>\n
\u201cThis article presents for the first time a combination of experimental and computational procedures to identify and characterize stable and metastable metal clusters,\u201d says Professor Juarez L. F. Da Silva (USP, Brazil), a researcher at CINE who coordinated the computational team for this work, formed by CINE members, while Professor Roland A. Fischer (TUM, Germany) led the experimental studies.<\/p>\n
Living libraries<\/strong><\/p>\n The paper introduces the concept of \u201cliving libraries\u201d to deal with the dynamism of mixed-metal clusters. Each of these libraries is formed by a family of metal clusters that have the same components and initial conditions, and by the evolution of these materials over time, from their formation from organometallic compounds to the changes they undergo when reacting with different substances.<\/p>\n \u201cOne of the strengths of this work was the development of computational tools to build families of metal clusters for a given chemical composition,\u201d says Professor Juarez. To do this, the CINE team used density functional theory (DFT) calculations and data mining tools. \u201cThese results were validated by experimental results, thus providing a very important contribution to the development of strategies and techniques for characterizing new materials,\u201d he adds.<\/p>\n Following this methodology, the authors of the article built a series of libraries of metal clusters based on copper and zinc atoms bound to hydrocarbons. Using the computational tools developed, the Brazilian team proposed structures capable of offering good reactivity for each chemical composition. Finally, the materials were tested as catalysts in the conversion of carbon dioxide into new products.<\/p>\n \u201cThe development of new catalysts is essential to accelerate new reactions that generate new products for a low-carbon economy,\u201d says Juarez. \u201cAnd the developments made in this work will accelerate the advancement of this class of materials,\u201d he concludes.<\/p>\n The research was carried out with funding from Fapesp, Shell and the German Research Foundation, in addition to strategic support from ANP.<\/p>\n Paper reference:<\/strong> Raphael B\u00fchler, Max Sch\u00fctz, Karla F. Andriani, Marcos G. Quiles, Jo\u00e3o Paulo A. de Mendon\u00e7a, Vivianne K. Ocampo-Restrepo, Johannes Stephan, Sophia Ling, Samia Kahlal, Jean-Yves Saillard, Christian Gemel, Juarez L. F. Da Silva & Roland A. Fischer. A living library concept to capture the dynamics and reactivity of mixed-metal clusters for catalysis.<\/em> Nature Chemistry (2025). https:\/\/doi.org\/10.1038\/s41557-024-01726-3<\/a><\/p>\n CINE members who authored the paper:<\/strong> Karla F. Andriani (postdoctoral fellow at the time of the work), Marcos Quiles (researcher and vice-coordinator of the Computational Materials Design program), Jo\u00e3o Paulo A. de Mendon\u00e7a (postdoctoral fellow at the time of the work), Vivianne K. Ocampo-Restrepo (doctoral fellow at the time of the work) and Juarez L. F. Da Silva (researcher and coordinator of the Computational Materials Design program).<\/p>","protected":false},"excerpt":{"rendered":" In an article recently published in the prestigious journal Nature Chemistry, researchers from Brazil, Germany and France present an innovative method for discovering and studying mixed-metal clusters. These materials, formed by atoms of metallic elements bound to organic molecules, are used as catalysts in many chemical and electrochemical processes, such as petroleum refining and the conversion of carbon dioxide into raw materials for industry. The study of mixed-metal clusters is…<\/p>\n","protected":false},"author":3,"featured_media":11240,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"footnotes":""},"categories":[131],"tags":[],"acf":[],"_links":{"self":[{"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/posts\/11233"}],"collection":[{"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/comments?post=11233"}],"version-history":[{"count":5,"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/posts\/11233\/revisions"}],"predecessor-version":[{"id":11244,"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/posts\/11233\/revisions\/11244"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/media\/11240"}],"wp:attachment":[{"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/media?parent=11233"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/categories?post=11233"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cine.org.br\/en\/wp-json\/wp\/v2\/tags?post=11233"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
\n