Mixed metal complexes are formed by metallic element atoms linked to organic molecules (image: CINE)

Published on 09/10/2025

Agência FAPESP* – In an article published in the journal Nature Chemistry, researchers from Brazil, Germany, and France present an innovative method for discovering and studying mixed metal complexes.

These materials, which are made up of metal atoms linked to organic molecules, are used as catalysts in many chemical and electrochemical processes, such as oil refining and converting carbon dioxide (CO2) into raw materials for industry.

Studying mixed metal complexes is crucial for developing catalysts. However, this task is challenging, especially when it involves metastable materials, which only exist 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 complexes,” says Juarez Lopes Ferreira da Silva, a professor at the University of São Paulo (USP) in Brazil and a member of the Center for Innovation in New Energies (CINE) – an Applied Research Center (ARC) supported by FAPESP and Shell.

Silva coordinated the computational team, which included members of CINE. Professor Roland A. Fischer, from the Technical University of Munich in Germany, led the experimental studies.

Living libraries

The article introduces the concept of “living libraries” to address the dynamic nature of mixed metal complexes. Each library contains a family of metal complexes with the same components and initial conditions. It also shows how these materials evolve over time, from forming from organometallic compounds to changing when reacting with various substances.

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

Using this methodology, the authors created libraries of metal complexes consisting of copper and zinc atoms linked to hydrocarbons. Using computational tools, the Brazilian team proposed structures that would offer good reactivity for each chemical composition. Finally, they tested the materials as catalysts in the conversion of CO₂ into new products.

“Developing new catalysts is essential to speed up reactions that generate new products for a low-carbon economy,” says Silva. “And the developments made in this work will accelerate the advancement of this class of materials.”

The research was funded by FAPESP (projects 17/11631-2 and 18/21401-7), Shell, and the German Research Foundation. It also received strategic support from Brazil’s National Agency for Petroleum, Natural Gas, and Biofuels (ANP).

The article “A living library concept to capture the dynamics and reactivity of mixed-metal clusters for catalysis” can be read at: www.nature.com/articles/s41557-024-01726-3. 

* With information from Veronica Savignano from CINE.

 

Source: https://agencia.fapesp.br/55847