Research collaboration between UChicago and Argonne boosts development of sustainable technology

Solving some of most pressing environmental problems—including water scarcity and climate change—could lie in new materials designed to collect water from air or power new energy sources.

A University of Chicago-Argonne National Laboratory research collaboration has combined theory, experimentation, and artificial intelligence to optimize catalysts for materials called metal-organic frameworks (MOFs). With a molecular structure that gives them a porous internal surface area, MOFs can be functionalized to act like sponges with high adsorption power—allowing them to house gas, collect water from air, or even enhance chemical reactions.

Working with Prof. Laura Gagliardi, who holds joint appointments at UChicago’s Pritzker School of Molecular Engineering and the Department of Chemistry, graduate student Daniel King collaborated with the group of Max Delferro at Argonne National Laboratory to develop a better method for finding novel MOF catalysts, which have the potential to speed up industrially relevant chemical reactions.

The group used machine learning algorithms combined with high-throughput experimentation to screen different metals, temperatures, and pressures applied to the MOF NU-1000 for catalytic activity.

After 2,000 reactions, the collaboration used this process to ultimately improve the yield of these chemical reactions from 0.4 percent to 24.4 percent.

“This is really to show best practices for high-throughput experimentation research,” King said. “It’s important to use machine learning algorithms to guide these experiments, but they aren’t automatic. They still need human input to be successful.” The results were published in ACS Central Science.

King received funding to work at Argonne and collaborate closely with the scientists and engineers there, which he said was a learning experience that was ultimately key to the success of the research. “It was a direct collaboration between theory and experiment,” King said. “Often theorists are called upon to explain results, but in this case, I had an active role in designing the how the experiment would go.”

The researchers involved are members of the Catalyst Design for Decarbonization Center, funded by the U.S Department of Energy as part of its Energy Frontier Research Center program. The center’s mission is to discover new catalysts for the decarbonization energy transition and to optimize the key catalytic reactions involved.

“Increasing the efficiency of catalysts is critical for developing sustainable solutions and promoting decarbonization,” King said. “Understanding how to find the best catalysts for reactions is an important step in that direction.”

Citation: “High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal-Organic-Framework-Supported Catalyst Design,” McCullough et al, ACS Central Science, January 26, 2023. DOI: 10.1021/acscentsci.2c01422

Funding: Department of Energy