Discovery of new Li-ion conductor opens new direction for sustainable batteries

One of the great challenges in materials science is the design and discovery of new materials that meet global priorities such as Net Zero.

In an article entitled “Superionic transport of lithium via several coordination environments defined by two anionic packagings” published in Science, researchers at the University of Liverpool have discovered a solid material that conducts lithium ions quickly. These lithium electrolytes are essential components of rechargeable batteries that power electric vehicles and many electronic devices.

Composed of non-toxic elements abundant on Earth, the new material has Li-ion conductivity high enough to replace liquid electrolytes in current Li-ion battery technology, improving safety and energy capacity.

Using a transformative scientific approach to designing the material, the University’s interdisciplinary research team synthesized the material in the laboratory, determined its structure (the arrangement of atoms in space) and demonstrated it in a cell of battery.

The new material is one of a very small number of solid materials that achieve Li ion conductivity high enough to replace liquid electrolytes, and works in a new way due to its structure.

His discovery was made through a collaborative computational and experimental workflow that used AI and physics-based calculations to support decisions made by the University’s chemistry experts.

The new material provides a platform for chemistry optimization to further improve the properties of the material itself and to identify other materials based on the new knowledge provided by the study.

Professor Matt Rosseinsky, from the Department of Chemistry at the University of Liverpool, said: “This research demonstrates the design and discovery of a material that is both novel and functional. The structure of this material changes the previous understanding of what a solid, high-performance material is. what the electrolyte looks like.

“Specifically, solids with many different environments for mobile ions can work very well, not just the small number of solids in which there is a very narrow range of ionic environments. This greatly opens up the chemical space available for new discoveries.

“Recent reports and media coverage herald the use of AI tools to potentially find new materials. In these cases, the AI ​​tools operate independently and are therefore likely to recreate what they have been tested on. formed in various ways, generating materials that can be very similar to known ones.

“This research paper shows that AI and computers used by experts can solve the complex problem of material discovery in the real world, where we look for significant differences in composition and structure that impact the properties is evaluated based on understanding.

“Our revolutionary design approach provides a new path to discovering these and other high-performance materials that rely on the rapid movement of ions in solids.”

The study undertaken is the result of a combined effort of researchers from the Department of Chemistry at the University of Liverpool, the Materials Innovation Factory, the Leverhulme Research Center for Functional Materials Design, the Stephenson Institute for Renewable Energy, the Albert Crewe Center and School of Engineering.