Journal
CHEMPHYSCHEM
Volume 17, Issue 24, Pages 4110-4115Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201600952
Keywords
cathode materials; lithium-ion batteries; olivine; redox reactions; soft X-ray absorption spectroscopy
Funding
- Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]
- Hattori Hokokai Foundation
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The changes in the electronic structure of LiMn0.6Fe0.4PO4 nanowires during discharge processes were investigated by using ex situ soft X-ray absorption spectroscopy. The Fe L-edge X-ray absorption spectrum attributes the potential plateau at 3.45 V versus Li/Li+ of the discharge curve to a reduction of Fe3+ to Fe2+. The Mn L-edge X-ray absorption spectra exhibit the Mn2+ multiplet structure throughout the discharge process, and the crystal-field splitting was slightly enhanced upon full discharge. The configuration-interaction full-multiplet calculation for the X-ray absorption spectra reveals that the chargetransfer effect from O2p to Mn3d orbitals should be considerably small, unlike that from the O2p to Fe3d orbitals. Instead, the O K-edge X-ray absorption spectrum shows a clear spectral change during the discharge process, suggesting that the hybridization of O2p orbitals with Fe3d orbitals contributes essentially to the reduction.
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