Researchers Seek to Reverse Climate Change by Using Clean Electricity to Identify the Best CO2 Dissolving Solvents

Stony Brook University doctoral student 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 carbon dioxide (CO2) emissions into valuable fuels and products.

Their findings have been published byCell Reports Physical Science in the article, "Data-Driven Molecular Design Rules for Electrolytes in CO2Electroreduction."

Carbon dioxide is a primary driver of climate change in the Earth's atmosphere. 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 CO2, 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 Department of Materials Science and Chemical Engineering Professor and Chair Dilip Gersappe. "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."