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Expanding the Material Search Space for Multivalent Cathodes.

Ann Rutt1, Jimmy-Xuan Shen1, Matthew Horton2

  • 1Department of Materials Science and Engineering, University of California, Berkeley California 94720, United States.

ACS Applied Materials & Interfaces
|September 22, 2022
PubMed
Summary
This summary is machine-generated.

Researchers developed a new computational method to discover advanced multivalent battery cathodes. This approach expands material options and identifies promising candidates like NASICON V2(PO4)3 for improved energy storage.

Keywords:
cathodescomputational screeningdensity functional theoryenergy storagehigh-throughputmultivalent batteries

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Multivalent batteries offer superior energy storage potential compared to lithium-ion batteries.
  • Current multivalent cathode performance is hindered by low voltages and poor ionic mobility.
  • Expanding the search space for cathode materials is crucial for advancing this technology.

Purpose of the Study:

  • To develop a computational screening approach for identifying high-performance multivalent intercalation cathodes.
  • To explore candidate materials beyond those containing the specific working ion.
  • To investigate magnesium (Mg2+) cathodes as a proof of concept.

Main Methods:

  • Employed a computational screening strategy to identify novel multivalent cathode materials.
  • Applied the approach to magnesium cathodes, screening a wide range of materials.
  • Analyzed ion migration pathways and energy barriers for Mg2+ in candidate materials.

Main Results:

  • Identified four promising multivalent cathode candidates: NASICON V2(PO4)3, birnessite NaMn4O8, tavorite MnPO4F, and spinel MnO2.
  • Found that Mg2+ migration energy is influenced by local bonding environments and available free volume.
  • Observed that local energy maxima correlate with Mg2+ passing through anion planes.

Conclusions:

  • The developed computational method significantly broadens the scope for discovering multivalent battery materials.
  • Understanding the interplay between local bonding and free volume is key to enhancing solid-state ionic mobility.
  • The identified candidate materials show promise for future high-performance multivalent battery applications.