Materials database leads to battery technologies beyond lithium

Materials database leads to battery technologies beyond lithium

Technology News |
By Nick Flaherty

The Materials Project at Lawrence Berkeley National Laboratory uses supercomputers to calculate the properties of materials based on first-principles quantum-mechanical frameworks. It was launched in 2011 and now includes new simulations of next-generation battery electrodes and liquid organic electrolytes. It has just released its latest batch of new materials that are boosting the development of batteries.

The idea behind the Materials Project is that it can save researchers time by predicting material properties without needing to synthesize the materials first in the lab. It can also suggest new candidate materials that experimentalists had not previously dreamed up. With a user-friendly web interface, users can look up the calculated properties, such as voltage, capacity, band gap, and density, for tens of thousands of materials.

Two sets of data have just been released, covering  nearly 1,500 compounds investigated for multivalent intercalation electrodes and more than 21,000 organic molecules relevant for liquid electrolytes. Batteries with multivalent cathodes (which have multiple electrons per mobile ion available for charge transfer) are promising candidates for reducing cost and achieving higher energy density than that available with current lithium-ion technology. The recent release includes two new web apps, the Molecules Explorer and the Redox Flow Battery Dashboard, as well as an add-on to the Battery Explorer web app enabling researchers to work with other ions in addition to lithium.

“As far as the multivalent cathodes, there’s nothing similar in the world that exists,” said Kristin Persson, co-founder and director of the Lab (pictured above). “To give you an idea, experimentalists are usually able to focus on one of these materials at a time. Using calculations, we’ve added data on 1,500 different compositions. Not only do we give the data freely, we also give algorithms and software to interpret or search over the data,” she said.

The Redox Flow Battery app gives scientific parameters as well as techno-economic ones, so battery designers can quickly rule out a molecule that might work well but be prohibitively expensive. The Molecules Explorer app will be useful to researchers far beyond the battery community.

“For multivalent batteries it’s so hard to get good experimental data,” said Persson. “The calculations provide rich and robust benchmarks to assess whether the experiments are actually measuring a valid intercalation process or a side reaction, which is particularly difficult for multivalent energy technology because there are so many problems with testing these batteries.”

Researchers at the Lab have investigated some of the more promising materials ifrom the simulations such as thiospinels. One of these thiospinels has double the capacity of the currently known multivalent cathodes and was recently synthesized and tested in the lab, and the researchers were able to double the energy capacity of what had previously been achieved for this kind of multivalent battery. “The new multivalent battery works really well,” said Persson. “It’s a significant advance and an excellent proof-of-concept for computational predictions as a valuable new tool for battery research.”

The Materials Project has attracted more than 20,000 users since launching five years ago. Every day about 20 new users register and 300 to 400 people log in to do research, and Persson expects another trove of data to be released to the public in two years’ time.

Anyone can access the data at

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