Screening of Novel Multivalent Cathodes

(Top) Compound generation and screening strategy for MV intercalation cathodes.
(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

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