Twenty-six zirconium-based metal-organic frameworks have been identified through new material design strategies. This is expected to significantly accelerate the development of high-performance materials for solving environmental problems.

UNIST (President Park Jong-rae) announced on the 10th that a team led by Professor Choi Won-young of the Department of Chemistry has developed a design strategy to more efficiently discover metal-organic frameworks, which are attracting attention as next-generation carbon-neutral materials.

It opened a way to quickly and easily discover new materials that were difficult to find using existing methods.

The 'up-down approach' proposed by the research team is a method for efficiently discovering new material structures by combining two existing approaches. The bottom-up approach involves designing by building up from small units, whereas the top-down approach sets a target structure first and then searches for materials that match it.

The research team first explored designable structures using small metal fragments called 'metal clusters.' They then identified 'ligands,' organic linkers that connect these fragments, to complete the new material structure. This overcomes the limitations of existing new material development methods and enables more sophisticated structural design.

Metal-organic frameworks are porous structures in which metals and organic materials are combined, and they have demonstrated excellent performance in various fields such as carbon dioxide separation and storage, and catalytic reactions. However, conventional methods have been limited by predefined components or structures, which has restricted the broad exploration of synthesizable structures.

The research team discovered 26 new structures using zirconium. They successfully synthesized two of them. They also introduced a 'ribbon representation' that allows for more precise design of ligand structures, further enhancing the accuracy of the synthesis.

First author Researcher Jiyeon Kim stated, “This approach is a powerful tool for rapidly exploring and developing new materials.”

Co-first author Nam Dong-sik said, “We have laid the groundwork for the rapid discovery of innovative materials in various fields such as catalysts, gas storage, and environmental purification.”

Professor Choi Won-young expressed his anticipation, stating, “The chemical diversity of metal-organic frameworks will be greatly expanded, broadening their scope of application,” and adding that “this will present a new turning point in functional materials research.”

The research was conducted with support from the National Research Foundation of Korea (NRF) and UNIST, with joint participation from Professor Jihan Kim's team at KAIST. The research results were published on September 5 in Nature Synthesis, a sister journal of Nature.