Advanced spectroscopic characterization of olivine Lithium battery materials using x-ray Compton scattering

ORAL

Abstract

In order to develop advanced spectroscopic tools for characterizing battery materials, we consider x-ray Compton scattering spectra along with parallel first-principles computations from lithium iron phosphate (LFP) as an exemplar lithium-ion battery cathode material [1]. Visualization of the redox orbitals in momentum and real spaces reveals relationships between wave function localization, bonding properties, voltage and energy density of the battery. Insight is obtained, in particular, into how voltage shift is connected with the modification of the bond between the transition metal and oxygen atoms in the cathode material. We also discuss effects of substituting Fe atoms in LFP with other transition metals such as Mn, Co and Ni as a pathway toward improving the limited energy density of LFP.
[1] Hafiz et al. Science Advances 3 (8), e1700971 (2017).

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Presenters

  • Bernardo Barbiellini

    • Northeastern Univ
    • Lappeenranta University of Technology and Northeastern University
    • Physics, LUT/Northeastern University

Authors

  • Bernardo Barbiellini

    • Northeastern Univ
    • Lappeenranta University of Technology and Northeastern University
    • Physics, LUT/Northeastern University

  • Hasnain Hafiz

    • Northeastern University

  • Kosuke Suzuki

    • Gunma University

  • Yuki Orikasa

    • Ritsumeikan University

  • Vincent Callewaert

    • Department of Physics, Universiteit Antwerpen
    • Physics, Universiteit Antwerpen
    • Universiteit Antwerpen

  • Staszek Kaprzyk

    • AGH University of Science and Technology
    • AGH University of Science and Technology, and Northeastern University

  • Masayoshi Itou

    • Japan Synchrotron Radiation Research Institute (JASRI)

  • Kentaro Yamamoto

    • Kyoto University

  • Ryota Yamada

    • Gunma University

  • Yoshiharu Uchimoto

    • Kyoto University

  • Yoshiharu Sakurai

    • Japan Synchrotron Radiation Research Institute (JASRI)

  • Hiroshi Sakurai

    • Gunma University

  • Arun Bansil

    • Physics, Northeastern University
    • Department of Physics, Northeastern University
    • Northeastern University
    • Physics, Northeastern Univ