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Open Access Publications from the University of California

Spectroscopic Signature of Oxidized Oxygen States in Peroxides.

  • Author(s): Zhuo, Zengqing;
  • Pemmaraju, Chaitanya Das;
  • Vinson, John;
  • Jia, Chunjing;
  • Moritz, Brian;
  • Lee, Ilkyu;
  • Sallies, Shawn;
  • Li, Qinghao;
  • Wu, Jinpeng;
  • Dai, Kehua;
  • Chuang, Yi-de;
  • Hussain, Zahid;
  • Pan, Feng;
  • Devereaux, Thomas P;
  • Yang, Wanli
  • et al.

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.

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