Flatiron Institute Launches Initiative for Computational Catalysis

The Simons Foundation’s Flatiron Institute has launched a new initiative focused on advancing the science of catalysis. The Initiative for Computational Catalysis (ICC), which began operations on July 1, will harness computational techniques to study and design substances called catalysts that speed up chemical reactions. Such substances promise to be instrumental in clean energy generation and in reducing greenhouse gas emissions from industrial processes.

“These are big questions that are hard to address from the very first step of the process through to the end,” says Angel Rubio, who will lead the initiative alongside fellow co-director Timothy Berkelbach. “But at the ICC, we will have a whole chain of researchers with complementary expertise that can handle all topics of a multiscale catalysis question.”

The ICC’s ultimate goal is to develop more efficient and affordable catalysts. The presence of a catalyst accelerates chemical reactions without the catalyst itself being consumed. For instance, the catalytic converter in a gas-powered car’s exhaust system converts hazardous combustion byproducts into relatively less harmful substances like water vapor and carbon dioxide. Around 90 percent of chemical manufacturing by volume relies on catalysts, including the production of vital chemicals such as fertilizers, pharmaceuticals and vitamin supplements.

Designing new catalysts is tricky, though, as the chemistry involved can be incredibly complex. Initiative scientists will study a range of catalysts using tools from machine learning, molecular dynamics and electronic structure research. ICC scientists will also collaborate with fellow Flatiron Institute researchers and external experimental partner groups to enable new advances in the field.

“Catalysts are essential to our food supply and much of daily life,” says Simons Foundation president David Spergel. “If the ICC can significantly advance our ability to produce novel catalytic materials, it could have a profound long-term impact on our environment and our food supply. The ICC is a high-risk, high-reward project.”

The ICC is the first undertaking in the Flatiron Institute’s new initiative program, which aims to support research teams focusing on important topics by providing resources and a dedicated space over a 10-year period. The ICC is starting with an eight-person team but will eventually grow to a group of around 25, which will include senior scientists, postdoctoral researchers, guest researchers, software engineers and other personnel.

“Putting all of those people under the same roof with roughly the same goals of specific catalytic reactions is extremely rare,” Rubio says.

The relatively large head count will allow the group to comprehensively understand issues in catalysis, Rubio says. The scientists will investigate how individual electrons behave over femtoseconds (millionths of billionths of seconds) and how large collections of atoms behave over timescales billions of times longer.

Tackling such a range of scales is a long-standing challenge, but thankfully, the field is finally reaching a tipping point with advancements in computational models and computing powers, Rubio says. Fundamental computational models and tools in the field are just becoming ready to be applied to highly complex problems — which most in catalysis are. Additionally, catalysis research is more essential than ever for developing new solutions to climate change.

“A lot of the processes that will move us into a renewable-energy economy are going to be facilitated through catalysis,” Berkelbach says.

For example, hydrogen is a promising clean fuel and a key ingredient in synthesizing the nearly 200 million metric tons of ammonia used annually for fertilizer. However, most of this hydrogen is produced using natural gas, creating immense quantities of carbon dioxide in the process. There is an alternative, though. A process known as water splitting can produce hydrogen from water without the carbon byproduct, but it’s too costly to be widely used in commercial settings.

“Catalysts are known to facilitate this process of water splitting,” Berkelbach says. “But there’s a lot of basic research that needs to be done to understand how we can design catalysts that are more efficient, more affordable to manufacture, and longer-lasting — all the things that would actually make it economically viable.”

The ICC will integrate with the five Flatiron Institute centers, including the Center for Computational Quantum Physics (CCQ), the Center for Computational Biology (CCB) and the Center for Computational Mathematics (CCM), which will also benefit from the collaboration.

“In addition to having access to the people and resources at the Flatiron Institute, one novelty of our initiative is, we will also be able to engage in experimental activities through collaborations with other top-level institutions,” Rubio says.

The ICC is also looking to develop key tools that the whole catalysis community can use. “We want to generate software that would empower the whole community to be more influential in the ability to study catalysis,” Berkelbach says. “We want to create the tools that don’t already exist and which could change the accuracy and speed with which we make predictions.”

The ICC will draw on the experience and expertise Rubio and Berkelbach have gained over their careers, including their time at the CCQ. In addition to being a distinguished research scientist at the CCQ, Rubio is the managing director of the Max Planck Institute for the Structure and Dynamics of Matter and the director of its theory department, a distinguished professor of physics at the University of the Basque Country, and a professor of physics at the University of Hamburg. He is one of the founders of the European Theoretical Spectroscopy Facility and the originator of the widely used ab initio open-source project Octopus. He is a member of the U.S. National Academy of Sciences, the German Leopoldina Academy and the Chinese Academy of Sciences.

Berkelbach was a research scientist at the CCQ from 2019 to 2022. He is also an associate professor in the department of chemistry at Columbia University and a recipient of the American Chemical Society’s National Fresenius Award, the National Science Foundation’s CAREER award, the Department of Energy’s Early Career Award, and the Presidential Early Career Award for Scientists and Engineers.