(Bottom) > 1,800 compounds calculated, screened on stability and evaluated on voltage and capacity.
Scientific Achievement
- Developed strategies and software infrastructure for generation and design of multivalent intercalation candidates
- Screened 1,800 compounds for MV intercalation voltage, capacity, structural and thermal stability
Significance and Impact
- In 15 years, only one stable MV intercalation cathode material has been identified (Mo8S6) – and with inferior energy density. Hence, serendipitous discovery of MV cathodes is not likely
- To identify the unique structural and chemical features that enable MV intercalation, we use efficient computer-driven high-throughput screening and design
- After screening, Ca and Mg are identified as viable MV intercalation ions. Al has mobility barriers that are too high, the voltage of Zn is too low, and Y is too expensive
Research Details
- The Materials Project high-throughput computational infrastructure was modified to screen for MV cathode performance
- Candidates that meet performance criteria are prioritized for synthesis and electrochemical testing
Work performed at Lawrence Berkeley National Laboratory (JCESR Partner): Miao Liu, Anubhav Jain and Kristin Persson Massachusetts Institute of Technology: Ziqin Rong, Piero Canepa, Rahul Malik and Gerbrand Ceder
