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

摘要

Possible changes in the oxidation state of the oxygen ion in the lithium iron phosphate LiFe(PO) 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 ions is altered to higher oxidation states (O, δ2) upon charging LiFe(PO) to 4.7 V.