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Chemphyschem. 2018 Apr 17;19(8):988-992. doi: 10.1002/cphc.201800038. Epub 2018 Feb 27.

Large Charge-Transfer Energy in LiFePO4 Revealed by Full-Multiplet Calculation for the Fe L3 -edge Soft X-ray Emission Spectra.

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Research Institute for Energy Conservation, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki, 305-8568, Japan.
INAMORI Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka, 819-0395, Japan.
Present affiliation: Interdisciplinary Graduate School of Science and Technology, Shimane University, 1060 Nishikawatsucho, Matsue, Shimane, 690-8504, Japan.
Advanced Light Source, Lawrence Berkeley National Laboratory, One Cyclotron Road, Berkeley, CA, 94720, USA.


We analyzed the Fe 3d electronic structure in LiFePO4 /FePO4 (LFP/FP) nanowire with a high cyclability by using soft X-ray emission spectroscopy (XES) combined with configuration-interaction full-multiplet (CIFM) calculation. The ex situ Fe L2,3 -edge resonant XES (RXES) spectra for LFP and FP are ascribed to oxidation states of Fe2+ and Fe3+ , respectively. CIFM calculations for Fe2+ and Fe3+ states reproduced the Fe L3 RXES spectra for LFP and FP, respectively. In the calculations for both states, the charge-transfer energy was considerably larger than those for typical iron oxides, indicating very little electron transfer from the O 2p to Fe 3d orbitals and a weak hybridization on the Fe-O bond during the charge-discharge reactions.


LiFePO4; lithium-ion battery; multiplet calculation; redox reaction; soft X-ray emission spectroscopy


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