Thermodynamic aspects of cathode coatings for lithium-ion batteries

Muratahan Aykol, Scott Kirklin, C. Wolverton*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

98 Scopus citations


Metal oxide cathode coatings are capable of scavenging the hydrofluoric acid (HF) (present in LiPF6-based electrolytes) and improving the electrochemical performance of Li-ion batteries. Here, a first-principles thermodynamic framework is introduced for designing cathode coatings that consists of four elements: i) HF-scavenging enthalpies, ii) volumetric and iii) gravimetric HF-scavenging capacities of the oxides, and iv) cyclable Li loss into coating components. 81 HF-scavenging reactions involving binary s-, p- and d-block metal oxides and fluorides are enumerated and these materials are screened to find promising coatings based on attributes (i-iv). The screen successfully produces known effective coating materials (e.g., Al2O3 and MgO), providing a validation of our framework. Using this design strategy, promising coating materials, such as trivalent oxides of d-block transition metals Sc, Ti, V, Cr, Mn and Y, are predicted. Finally, a new protection mechanism that successful coating materials could provide by scavenging the wide bandgap and low Li ion conductivity LiF precipitates from the cathode surfaces is suggested.

Original languageEnglish (US)
Article number1400690
JournalAdvanced Energy Materials
Issue number17
StatePublished - Dec 1 2014


  • Coatings
  • Electrochemical performance
  • Lithium-ion batteries
  • Materials screening

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)


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