A new predictive tool could help physicists tell which materials are worth researching further for the development of next-generation technologies such as lithium-ion batteries and superconductors. And it uses principles from first-year chemistry.
Many modern technologies rely on a physical property known as ‘intercalation.’
Intercalation is the reversible insertion of a molecule or ion into a layered structure. For example, in many lithium-ion batteries, the lithium is incorporated in metal-based electrodes when the battery is charging through intercalation.
One major drawback is that it is very difficult to determine in advance if a material is going to be stable after intercalation.
A new study published in the journal ACS Physical Chemistry Au details a straightforward equation which can correctly predict the stability of intercalated materials.
“We are the first to develop accurate predictive tools for host–guest intercalation energies, and the stability of intercalated compounds,” says lead author Naoto Kawaguchi, a professor at the University of Tokyo, Japan. “Our analysis, based on a database of 9,000 compounds, uses straightforward principles from undergraduate first-year chemistry.”
The equation is based on 8 properties of the layered “host” material and 2 of the “guest” material which is introduced in the intercalation. The authors say their predictive equation is unique because it doesn’t rely on assumptions or “best guesses.”
“We’re excited because our regression model formulation is straightforward and physically reasonable,” says senior author Teruyasu Mizoguchi, also from the University of Tokyo. “Other computational models in the literature lack a physical basis or validation against unknown intercalated compounds.”
They believe their research will minimise painstaking lab work currently used to test the stability of intercalated materials.
It will save time and effort in developing new technologies in energy storage and electronic devices based on such materials.
