A new way of measuring how materials interact at the atomic level could help scientists develop better-performing, longer-lasting batteries.
Researchers from the University of East London have co-developed a new method for predicting how different chemicals behave, potentially helping identify the materials most likely to improve performance, for example when used in batteries, without relying on costly and time-consuming experiments.
The method focuses on anions – negatively charged particles that play an important role in batteries and many other chemical processes. Different anions interact with other substances in various ways, and how readily they share their electrons with other atoms can affect how they behave in chemical reactions.
Published in the Journal of the American Chemical Society, the study introduces a new way of measuring how different chemicals interact with materials used in batteries. Using X-ray photoelectron spectroscopy (XPS), which works by shining X-rays onto a material to identify exactly what elements are present and how they are chemically bonded, they measured how tightly specific atoms within anions held on to their electrons. They then used computer modelling to recreate these measurements virtually, enabling them to predict the behaviour of the most promising battery materials without extensive laboratory testing.
The potential applications could also go beyond batteries. The researchers hope their findings could eventually be used to build a database of many different elements, which could fuel machine learning and artificial intelligence, helping scientists make faster, new chemical discoveries.
Dr. Richard Matthews, Senior Lecturer of Physical and Computational Chemistry at UEL and co-author of the study, said:
“We now have a much clearer picture of how anions interact with other materials, and that opens up some exciting possibilities. By being able to predict these interactions, we can focus our efforts on the materials that show the most promise for better batteries and beyond.”