Vision for designing high-energy, hybrid Li Ion/Li-O2 cells

Michael M. Thackeray*, Maria K.Y. Chan, Lynn Trahey, Scott Kirklin, Christopher Wolverton

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


A new concept to design hybrid Li ion/Li-O2 cells employing dual-functioning metal oxide electrodes/electrocatalysts that have an affinity for releasing lithium and oxygen during charge and producing Li 2O-metal oxide compounds during discharge, at voltages at or above the theoretical potential for Li2O2 and Li2O formation, is discussed. First-principles density functional theory calculations lend support to previously-reported experimental data and the concept that a Li-Fe-O/Fe-O charge product derived electrochemically from a parent Li 5FeO4 crystalline structure can react, at thermodynamic equilibrium, with lithium and oxygen at or above the potential for Li-O 2 reactions to regenerate the Li5FeO4 composition, presumably with concomitant redox of the iron ions to assist the catalytic process. Because all of the lithium, iron, and oxygen required for the electrochemical reaction are, in principle, contained in the parent Li 5FeO4 structure, these results have exciting implications for designing an "all-in-one" electrode for a hybrid Li ion/Li-O 2 cell that can provide a specific energy and an energy density that far exceeds the practical energy of conventional lithium ion batteries.

Original languageEnglish (US)
Pages (from-to)3607-3611
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number21
StatePublished - Nov 7 2013


  • DFT
  • LiFeO
  • LiO
  • batteries
  • first-principles density functional theory
  • hybrid
  • lithium ion
  • lithium-oxygen

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry


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