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Density Functional Theory Modeling of MnO2 Polymorphs as Cathodes for Multivalent Ion Batteries

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. C 2018, 122, 16, 8788-8795
    Article

    Density Functional Theory Modeling of MnO2 Polymorphs as Cathodes for Multivalent Ion Batteries
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    • Taylor R. Juran
      Taylor R. Juran
      Department of Physics, Binghamton University, SUNY, Binghamton 13902, New York, United States
      More by Taylor R. Juran
    • Joshua Young
      Joshua Young
      Department of Physics, Binghamton University, SUNY, Binghamton 13902, New York, United States
      More by Joshua Young
    • Manuel Smeu*
      Manuel Smeu
      Department of Physics, Binghamton University, SUNY, Binghamton 13902, New York, United States
      *E-mail: [email protected]
      More by Manuel Smeu
      Orcidhttp://orcid.org/0000-0001-9548-4623
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2018, 122, 16, 8788–8795
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    https://doi.org/10.1021/acs.jpcc.8b00918
    Published March 29, 2018
    Copyright © 2018 American Chemical Society
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    Abstract

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    Multivalent ion batteries (MVIBs) provide an inexpensive and energy-dense alternative to Li-ion batteries when portability of the battery is not of primary concern. However, it is difficult to find cathode materials that provide optimal battery characteristics such as energy density, adequate charge/discharge rates, and cyclability when paired with a multivalent ion. To address this, we investigate six MnO2 polymorphs as cathodes for MVIBs using density functional theory calculations. We find voltages as high as 3.7, 2.4, 2.7, 1.8, and 1.0 V for Li, Mg, Ca, Al, and Zn, respectively, and calculate the volume change due to intercalation. We then focus specifically on Ca and compute the energy barriers which are associated with the diffusion of the ion throughout the materials. Our findings show that the α-phase displays the most rapid diffusion kinetics for a Ca ion, with a diffusion barrier as low as 190 meV. We then investigate the potential for the five polymorphs exhibiting the highest voltage to intercalate additional atoms and demonstrate that it is energetically favorable for each to accept at least one additional Ca ion; furthermore, two of the phases can accept more than two Ca ions. However, in each case, there is also a corresponding drop in the voltage as further atoms are intercalated. We also utilize a crystal-chemistry approach to detail the structural evolution of each phase by computing the bond valence sum and effective coordination of the Mn4+ ions upon intercalation of increasing numbers of Ca ions. Finally, by computing the electronic density of states, Bader charges, and real space charge density, we describe how the additional electrons from the Ca ions are distributed throughout the unit cell. These insights provide guidance in selecting a MnO2 polymorph with the traits necessary for the realization of MVIBs.

    Copyright © 2018 American Chemical Society

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    7 × 7 × 7 for α-MnO2, 5 × 5 × 5 for β-MnO2, 7 × 7 × 7 for δ-MnO2, 3 × 3 × 3 for γ-MnO2, 3 × 3 × 3 for λ-MnO2, 7 × 7 × 7 for R-MnO2.

    Note: voltages that appear negative actually indicate that the intercalation of the ion is not favorable in that cathode.

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    • Voltages for each MnO2 polymorph intercalated with each ion, energy barriers for Ca ion diffusion through other MnO2 phases, energy barrier for Li ion diffusion in λ-MnO2, Bader charges of each MnO2 phase, and atomically resolved DOS for each MnO2 phase (PDF)

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    Cited By

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    This article is cited by 74 publications.

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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2018, 122, 16, 8788–8795
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    https://doi.org/10.1021/acs.jpcc.8b00918
    Published March 29, 2018
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