Berkeley Lab researcher Kristin Persson, director of the Materials Project (Credit: Roy Kaltschmidt/Berkeley Lab)

The Materials Project, co-founded and directed by Lawrence Berkeley National Laboratory scientist Kristin Persson, provides a Google-like database of material properties for fuel cells, photovoltaics, and thermoelectrics. Aimed at accelerating innovation, the Project has now released two sets of data related to the development of promising alternatives to lithium-ion technology: multivalent batteries.

In 2012, the U.S. Department of Energy (DOE) established the Joint Center for Energy Storage Research (JCESR), a DOE Energy Innovation Hub, which significantly enhanced the Materials Project with new simulations of next-generation battery electrodes and liquid organic electrolytes.

The Materials Project allows users to predict material properties without needing to synthesize the materials first in the lab. With a user-friendly Web interface, researchers can determine new material candidates and look up the calculated properties, such as voltage, capacity, band gap, and density, for tens of thousands of materials.

Two sets of data were released last month: nearly 1,500 compounds investigated for multivalent intercalation electrodes and more than 21,000 organic molecules relevant for liquid electrolytes.

Multivalent cathodes have multiple electrons per mobile ion available for charge transfer. Batteries with multivalent cathodes are therefore valuable candidates for reducing costs and achieving higher energy density than that available with current lithium-ion technology.

The sheer volume and scope of the data added to The Materials Project is unprecedented, said Persson, who is also a professor in UC Berkeley’s Department of Materials Science and Engineering.

The recent release includes two new web apps, the Molecules Explorer and the Redox Flow Battery Dashboard, enabling researchers to work with other ions in addition to lithium.

“For multivalent batteries it’s so hard to get good experimental data,” Persson said. “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."