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J Phys Chem Lett. 2018 Nov 1;9(21):6378-6384. doi: 10.1021/acs.jpclett.8b02757. Epub 2018 Oct 24.

Spectroscopic Signature of Oxidized Oxygen States in Peroxides.

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School of Advanced Materials, Shenzhen Graduate School , Peking University , Shenzhen 518055 , People's Republic of China.
Advanced Light Source , Lawrence Berkeley National Laboratory , 1 Cyclotron Road , Berkeley California 94720 , United States.
Stanford Institute for Materials and Energy Sciences , Stanford University and SLAC National Accelerator Laboratory , Menlo Park , California 94025 , United States.
Material Measurement Laboratory , National Institute of Standards and Technology , Gaithersburg , Maryland 20899 , United States.


Recent debates on the oxygen redox behaviors in battery electrodes have triggered a pressing demand for the reliable detection and understanding of nondivalent oxygen states beyond conventional absorption spectroscopy. Here, enabled by high-efficiency mapping of resonant inelastic X-ray scattering (mRIXS) coupled with first-principles calculations, we report distinct mRIXS features of the oxygen states in Li2O, Li2CO3, and especially, Li2O2, which are successfully reproduced and interpreted theoretically. mRIXS signals are dominated by valence-band decays in Li2O and Li2CO3. However, the oxidized oxygen in Li2O2 leads to partially unoccupied O-2p states that yield a specific intraband excitonic feature in mRIXS. Such a feature displays a specific emission energy in mRIXS, which disentangles the oxidized oxygen states from the dominating transition-metal/oxygen hybridization features in absorption spectroscopy, thus providing critical hints for both detecting and understanding the oxygen redox reactions in transition-metal oxide based battery materials.

[Available on 2019-11-01]

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