Lithium transport in amorphous Al2O3 and AlF 3 for discovery of battery coatings

Shiqiang Hao, C. Wolverton*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

101 Scopus citations


Lithium batteries have become a dominant power source for portable electronic devices and also for electric vehicles because of their superior energy density. Electrode coating materials, including amorphous metal oxides and fluorides, are beneficial to improve battery performance such as durability and safety. We use methods that combine first principles density functional theory calculations and statistical mechanics to investigate Li transport in amorphous Al2O3 and AlF3. Because of unfavorable Li binding sites and relatively high diffusion barriers, the Li diffusivities are found to be very low, about 1.1 × 10-13 (2.7 × 10-14) m2s-1 at 600 K for a-AlF 3 (a-Al2O3). The diffusivities are also much lower than those in benchmark materials, Li-β-alumina and LiFePO 4, which have open channel structures. This work is one part of a framework for understanding the battery performance improvement associated with coatings and should aid in future discovering of coating materials.

Original languageEnglish (US)
Pages (from-to)8009-8013
Number of pages5
JournalJournal of Physical Chemistry C
Issue number16
StatePublished - Apr 25 2013

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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