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Research by Columbia University faculty in the Arts and Sciences and the School of Engineering and Applied Science has revealed a new insight that challenges long-held assumptions about the fundamental chemistry of lithium-ion batteries.

In a joint study published in Nature, the research team, co-led by Richard Friesner of the Department of Chemistry and Alexander Urban, Lauren Marbella and Daniel Steingart of Columbia Engineering, has shed new light on the atomic-scale structure of lithium-ion battery (LIB) electrolytes. These insights have the potential to produce higher-capacity, faster-charging and longer-lasting batteries.

The research addresses a long-standing bottleneck in energy storage design. LIB electrolytes are crucial for battery performance and drive the formation of the solid electrolyte interphase, which is the critical protective film on the battery anode that impacts battery lifespan and safety. However, a detailed atomic-level understanding of how electrolyte structure influences these properties had been difficult to achieve—until now.

Utilizing advanced machine learning force field technology provided by Schrödinger Inc., with additional support from the New York Structural Biology Center, the team simulated LIB electrolytes at a much higher degree of accuracy and scale. The simulations showed that lithium ions frequently form clusters without the presence of anions, a fundamental structural phenomenon previously unrecognized.

"We discovered lithium ions in batteries actually group together into clusters in the absence of anions, and that these clusters are what drive the creation of the protective film on the battery's surface," said Friesner, William P.

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