Charge Localization in the Lithium Iron Phosphate Li3Fe2(PO4)3 at High Voltages in Lithium-Ion Batteries

ChemSusChem. 2015 Oct 12;8(19):3213-6. doi: 10.1002/cssc.201500752. Epub 2015 Sep 7.

Abstract

Possible changes in the oxidation state of the oxygen ion in the lithium iron phosphate Li3Fe2(PO4)3 at high voltages in lithium-ion (Li-ion) batteries are studied using experimental and computational analysis. Results obtained from synchrotron-based hard X-ray photoelectron spectroscopy and density functional theory (DFT) show that the oxidation state of O(2-) ions is altered to higher oxidation states (O(δ-), δ<2) upon charging Li3Fe2(PO4)3 to 4.7 V.

Keywords: cathodes; iron; lithium-ion batteries; oxygen oxidation state; phosphorus.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Electric Power Supplies*
  • Electrodes
  • Electrons*
  • Ferric Compounds / chemistry*
  • Oxygen / chemistry
  • Phosphates / chemistry*

Substances

  • Ferric Compounds
  • Phosphates
  • ferric phosphate
  • Oxygen