title: Charge Localization in the Lithium Iron Phosphate Li3Fe2(PO4)3 at High Voltages in Lithium-Ion Batteries.
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.
authors.affiliation: Department of Energy Conversion and Storage, Technical University of Denmark, 4000, Roskilde, Denmark. reyo@dtu.dk.
authors.forename: Reza
authors.initials: R
authors.lastname: Younesi
authors.affiliation: Department of Energy Conversion and Storage, Technical University of Denmark, 4000, Roskilde, Denmark.
authors.forename: Ane
authors.initials: A
authors.lastname: Christiansen
authors.affiliation: Department of Energy Conversion and Storage, Technical University of Denmark, 4000, Roskilde, Denmark.
authors.forename: Simon
authors.initials: S
authors.lastname: Loftager
authors.affiliation: Department of Energy Conversion and Storage, Technical University of Denmark, 4000, Roskilde, Denmark.
authors.forename: Juan Maria
authors.initials: JM
authors.lastname: García-Lastra
authors.affiliation: Department of Energy Conversion and Storage, Technical University of Denmark, 4000, Roskilde, Denmark.
authors.forename: Tejs
authors.initials: T
authors.lastname: Vegge
authors.affiliation: Department of Energy Conversion and Storage, Technical University of Denmark, 4000, Roskilde, Denmark.
authors.forename: Poul
authors.initials: P
authors.lastname: Norby
authors.affiliation: Department of Energy Conversion and Storage, Technical University of Denmark, 4000, Roskilde, Denmark.
authors.forename: Peter
authors.initials: P
authors.lastname: Holtappels
mesh_terms: D011211:Electric Power Supplies; D004566:Electrodes; D004583:Electrons; D005290:Ferric Compounds / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D010710:Phosphates / Q000737:chemistry*
chemical_list: D005290:Ferric Compounds; D010710:Phosphates; C035885:ferric phosphate; D010100:Oxygen
keywords: cathodes; iron; lithium-ion batteries; oxygen oxidation state; phosphorus