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Elemental-sensitive Detection of the Chemistry in Batteries through Soft X-ray Absorption Spectroscopy and Resonant Inelastic X-ray Scattering
Published on: April 17, 2018
Large Charge-Transfer Energy in LiFePO4 Revealed by Full-Multiplet Calculation for the Fe L3 -edge Soft X-ray
Daisuke Asakura1, Yusuke Nanba1,2, Yuki Makinose1,3
1Research Institute for Energy Conservation, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki, 305-8568, Japan.
Abstract:
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.
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