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