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 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.

“This article presents for the first time a combination of experimental and computational procedures to identify and characterize stable and metastable metal clusters,” 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.

Living libraries

The paper introduces the concept of “living libraries” 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.

“One of the strengths of this work was the development of computational tools to build families of metal clusters for a given chemical composition,” says Professor Juarez. To do this, the CINE team used density functional theory (DFT) calculations and data mining tools. “These results were validated by experimental results, thus providing a very important contribution to the development of strategies and techniques for characterizing new materials,” he adds.

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.

“The development of new catalysts is essential to accelerate new reactions that generate new products for a low-carbon economy,” says Juarez. “And the developments made in this work will accelerate the advancement of this class of materials,” he concludes.

The research was carried out with funding from Fapesp, Shell and the German Research Foundation, in addition to strategic support from ANP.

Paper reference: Raphael Bühler, Max Schütz, Karla F. Andriani, Marcos G. Quiles, João Paulo A. de Mendonça, 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. Nature Chemistry (2025). https://doi.org/10.1038/s41557-024-01726-3

CINE members who authored the paper: Karla F. Andriani (postdoctoral fellow at the time of the work), Marcos Quiles (researcher and vice-coordinator of the Computational Materials Design program), João Paulo A. de Mendonça (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).