Tomographic reconstruction of oxygen orbitals in lithium-rich battery materials

Hasnain Hafiz (), Kosuke Suzuki, Bernardo Barbiellini, Naruki Tsuji, Naoaki Yabuuchi, Kentaro Yamamoto, Yuki Orikasa, Yoshiharu Uchimoto, Yoshiharu Sakurai, Hiroshi Sakurai, Arun Bansil () and Venkatasubramanian Viswanathan ()
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Hasnain Hafiz: Carnegie Mellon University
Kosuke Suzuki: Gunma University
Bernardo Barbiellini: LUT University
Naruki Tsuji: Japan Synchrotron Radiation Research Institute (JASRI)
Naoaki Yabuuchi: Yokohama National University
Kentaro Yamamoto: Kyoto University
Yuki Orikasa: Ritsumeikan University
Yoshiharu Uchimoto: Kyoto University
Yoshiharu Sakurai: Japan Synchrotron Radiation Research Institute (JASRI)
Hiroshi Sakurai: Gunma University
Arun Bansil: Northeastern University
Venkatasubramanian Viswanathan: Carnegie Mellon University

Nature, 2021, vol. 594, issue 7862, 213-216

Abstract: Abstract The electrification of heavy-duty transport and aviation will require new strategies to increase the energy density of electrode materials1,2. The use of anionic redox represents one possible approach to meeting this ambitious target. However, questions remain regarding the validity of the O2−/O− oxygen redox paradigm, and alternative explanations for the origin of the anionic capacity have been proposed3, because the electronic orbitals associated with redox reactions cannot be measured by standard experiments. Here, using high-energy X-ray Compton measurements together with first-principles modelling, we show how the electronic orbital that lies at the heart of the reversible and stable anionic redox activity can be imaged and visualized, and its character and symmetry determined. We find that differential changes in the Compton profile with lithium-ion concentration are sensitive to the phase of the electronic wave function, and carry signatures of electrostatic and covalent bonding effects4. Our study not only provides a picture of the workings of a lithium-rich battery at the atomic scale, but also suggests pathways to improving existing battery materials and designing new ones.

Date: 2021
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DOI: 10.1038/s41586-021-03509-z

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