Stony Brook University Researchers Look to Help Reverse Climate Change by Developing Computational Process Using Clean Electricity to Identify the Best Carbon Dioxide[...]

STONY BROOK, NY - June 19, 2026 - Carbon dioxide (CO₂) is a primary driver of climate change in the Earth's atmosphere. At the State University of New York at Stony Brook (Stony Brook University), PhD researcher Kuldeepsinh Raj, along with Principal Investigator Professor Nav Nidhi Rajput from the Department of Materials Science and Chemical Engineering are using clean electricity to develop the best chemical "recipes" to convert CO₂ emissions into valuable fuels and products. Their findings have been published by Cell Reports Physical Science in an article entitled, "Data-Driven Molecular Design Rules for Electrolytes in CO₂ Electroreduction."

CO₂ electroreduction is an emerging technology that uses electricity to chemically transform CO₂ into potentially valuable products like carbon monoxide, ethylene and ethanol. In order to make this work most efficiently, researchers sought to determine the need for the right liquid environment, called an electrolyte, to be used inside in a device that can help determine how much CO₂ dissolves, how fast the reaction runs, how stable the liquid remains under voltage, and what products form. Since there are millions of possible liquids to choose from, testing them individually would take decades.

The research team built a smart computational framework that combines physics, chemistry simulations and machine learning. They used computer simulations to screen 1.3 million candidate molecules to help identify the best liquids for this job, something impossible to do by hand.

Of those millions, the researchers identified six promising new solvents: five cyclic ethers and one nitrile. These solvents, never tested for this purpose before, dissolved large amounts of CO_2, allowing them to move quickly through the system providing two key ingredients for an efficient reaction.

The team also discovered why certain molecules work and others don't. Their atomic structure uncovered clear molecular "design rules" for building better electrolytes. The data, models and findings are freely available in an open-access database called COSMIC (CO₂ Solvent Materials Informatics Collection), so researchers worldwide can build on this work to design the next generation of clean energy devices.

"This breakthrough captures the core mission of our department, combining cutting-edge computational methods with fundamental science to tackle the world's most urgent challenges," said Professor and Chair Dilip Gersappe, Department of Materials Science and Chemical Engineering. "Professor Rajput and her PhD student Kuldeepsinh Raj have unlocked a fast track for carbon-utilization technology, and, by making their models openly available through the COSMIC database, they are providing a collaborative launchpad for clean-energy researchers all over the world."

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About the State University of New York at Stony Brook (Stony Brook University)

The State University of New York at Stony Brook is New York's flagship university and No. 1 public university. It is part of the State University of New York (SUNY) system. With more than 27,000 students, more than 3,000 faculty members, more than 237,000 alumni, a premier academic healthcare system and 18 NCAA Division I athletic programs, Stony Brook is a research-intensive distinguished center of innovation dedicated to addressing the world's biggest challenges. The university embraces its mission to provide comprehensive undergraduate, graduate and professional education of the highest quality, and is ranked as the #59 overall university and #26 among public universities in the nation by U.S. News & World Report's Best Colleges listing. Fostering a commitment to academic research and intellectual endeavors, Stony Brook's membership in the Association of American Universities (AAU) places it among the top 71 research institutions in North America. The university's distinguished faculty have earned esteemed awards such as the Nobel Prize, Pulitzer Prize, Indianapolis Prize for animal conservation, Abel Prize, Fields Medal, Breakthrough prizes in mathematics and physics, and MacArthur Fellows Genius Grants. Stony Brook has the responsibility of co-managing Brookhaven National Laboratory for the U.S. Department of Energy - one of only eight universities with a role in running a national laboratory. In 2023, Stony Brook was named the anchor institution for The New York Climate Exchange on Governors Island in New York City. Providing economic growth for neighboring communities and the wider geographic region, the university totals an impressive $8.93 billion in increased economic output on Long Island. Follow us on Facebook https://www.facebook.com/stonybrooku/ and X @stonybrooku.