A major challenge for materials science is the design and discovery of new materials that meet global priorities such as net zero.

The image represents lithium ions (in blue) moving through the structure.The image represents lithium ions (in blue) moving through the structure.

The image represents lithium ions (in blue) moving through the structure.

In a ___ Paper Published in Journal science, Researchers at the University of Liverpool have discovered a solid material that rapidly conducts lithium ions. Such lithium electrolytes are essential components. Rechargeable batteries which powers electric vehicles and many electronic devices.

Composed of non-toxic earth-bound elements, the new material has high enough Li-ion conductivity that it could replace liquid electrolytes in current Li-ion battery technology, improving safety and energy efficiency.

Using a transformative scientific approach to designing materials, 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 battery cell.

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

His discovery was achieved through a collaborative computational and experimental workflow that used AI and physics-based calculations to support the decisions of chemists at the university.

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

Professor Matt Rosinski from the Department of Chemistry at the University of Liverpoolsaid: “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 high-performance solid-state electrolyte might look like.” Is.

“In particular, solids with many different environments can perform very well for mobile ions, not just a very small number of solids where there is a very narrow range of ionic environments. This dramatically opens up further discoveries. opens up the chemical space available for

“Recent reports and media coverage suggest the use of AI tools to potentially discover new material. In these cases, the AI ​​tools are operating independently and thus likely to recreate these objects. On which they were trained in different ways, materials can be produced that are very similar to known devices.

“In contrast, this discovery research paper shows that AI and computers developed by experts can tackle the complex problem of discovering real-world materials, where we look for meaningful differences in structure and composition that Effects on properties are evaluated based on understanding.”

“Our disruptive design approach offers a new avenue for the discovery of these and other high-performance materials that rely on the high-speed movement of ions in solids.”

Paper `Superionic lithium transport is explained by two anion packing through multiple coordination environments. Published in (doi: 10.1126/science.adh5115). science.

The study was a collaborative effort between researchers from the University of Liverpool’s Department of Chemistry, the Materials Innovation Factory, the Leverhulme Research Center for Functional Materials Design, the Stephenson Institute for Renewable Energy, the Albert Crew Centre, and the School of Engineering.

Source: University of Liverpool