Developing beyond-lithium-ion batteries requires the discovery of new working ions, cathodes, anodes, and electrolytes. The Materials Project and the Electrolyte Genome use high-throughput computer modeling to:
- identify new candidates for battery materials,
- predict their performance, and
- select the most promising ones before they are made in the laboratory.
JCESR employs these tools to take some of the guesswork out of materials design for new battery systems.
The Materials Project was created by researchers from Lawrence Berkeley National Laboratory and the Massachusetts Institute of Technology and was launched in 2011. These same researchers became part of JCESR at its creation in 2012. The basis of this computer modeling tool is a database consisting of more than 60,000 calculated materials and their properties. By providing materials researchers with the information they need to design more effectively, the Materials Project aims to accelerate the discovery process in battery electrodes and in materials research.
The Electrolyte Genome is a new direction launched by JCESR to apply simulation techniques to liquid organic electrolytes, the lifeblood of any battery. It is a database with more than 16,000 molecules that can be used to calculate key electrolyte properties for beyond-lithium-ion batteries. Some of these properties are oxidation-reduction potential, solubility, and stability against undesirable side reactions that take place over many charge-discharge cycles. JCESR researchers successfully demonstrated the high discovery potential of the Electrolyte Genome in a run with 1400 molecules in a search for candidate electrolytes that would work in a beyond-lithium-ion battery for the grid application.
“Electrolytes are a stumbling block for many battery technologies, whether the platform is designed for electric vehicles or a flow battery for grid applications. What we can do is calculate the properties of a large number of molecules and give experimentalists a much better set of materials to work with than if they were to explore all possible combinations.”
– Kristin Persson, Principal Investigator, Lawrence Berkeley National Laboratory