Electrochemical Potential of the Metal Organic Framework MIL-101(Fe) as Cathode Material in Li-Ion Batteries

ORAL

Abstract

We discuss the characteristic factors that determine the electrochemical potentials in a metal-organic framework (MOF) used as cathode for Li-ion batteries via density functional theory-based simulations. Our focus is on MIL-101(Fe) cathode material. Our study gives insight into the role of local atomic environment and structural deformations in generating electrochemical potential.

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Publication: F. Keshavarz, M. Kadek, B. Barbiellini, A. Bansil, Condensed Matter, 6, 22 (2021).

Presenters

  • Fatemeh Keshavarz

    • LUT University

Authors

  • Bernardo Barbiellini

    • LUT University, Northeastern University
    • Northeastern University
    • LUT University & Northeastern University

  • Fatemeh Keshavarz

    • LUT University

  • Marius Kadek

    • Northeastern University

  • Arun Bansil

    • Northeastern University
    • Department of Physics, Northeastern University, USA