Electrochemically stable coating materials for Li, Na, and Mg metal anodes in durable high energy batteries

David H. Snydacker, Vinay I. Hegde, C. Wolverton

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


Anodes made of Li, Na, orMg metal present a rare opportunity to double the energy density of rechargeable batteries. However, these metals are highly reactive with many electrolytes and yield electronically conductive phases that allow continued electrochemical reduction of the electrolyte. This reactivity degrades cell performance over time and poses a safety risk. Surface coatings on metal anodes can limit reactivity with electrolytes and improve durability. In this paper, we screen the Open Quantum Materials Database (OQMD) to identify coatings that exhibit chemical equilibrium with the anode metals and are electronic insulators. We rank the coatings according to their electronic bandgap. We identify 92 coatings for Li anodes, 118 for Na anodes, and 97 for Mg anodes. Only two compounds that are commonly studied as Li solid electrolytes pass our screens: Li3N and Li7La3Hf2O12. Many of the coatings that we identify are new to the battery literature.We suggest further study of these coatings to validate their performance in cells.

Original languageEnglish (US)
Pages (from-to)A3582-A3589
JournalJournal of the Electrochemical Society
Issue number14
StatePublished - 2017

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Materials Chemistry
  • Surfaces, Coatings and Films
  • Electrochemistry
  • Renewable Energy, Sustainability and the Environment


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