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@ARTICLE{Yaqoob:1050081,
      author       = {Yaqoob, Najma and Huijben, Mark and Kaghazchi, Payam},
      title        = {{O}n the origin of phase transition suppression of
                      {P}2–{N}a 0.67 {M}n{O} 2 by substitution of {M}n with
                      {L}i},
      journal      = {Physical chemistry, chemical physics},
      volume       = {27},
      number       = {48},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2025-05789},
      pages        = {26131 - 26138},
      year         = {2025},
      abstract     = {Mn-based layered oxides are promising cathode materials for
                      Na-ion batteries, but their low cyclability due to phase
                      transition during charge/discharge remains a challenge.
                      P2–Na0.67MnO2 compound undergoes a severe phase transition
                      of P2 → O2 during charging. It has been proposed that this
                      behavior results from the desodiation-induced change in the
                      Jahn–Teller (J–T) activity of Mn after its oxidation
                      from 3+ to 4+. In this work, we show that the driving force
                      of the phase transition is indeed the oxidation of Mn3+ to
                      Mn4+ but not the suppression of J–T activity with
                      desodiation. Combining density functional theory
                      calculations and electrostatic analyses indicates that the
                      main factor stabilizing the P2 phase is the Na–Mn
                      interaction, which strongly favors this phase over the O2
                      phase. Desodiation induced-weakening of this interaction
                      leads to the formation of O2–Na0.11MnO2, which is driven
                      by O–O interaction. Substituting Mn with Li stabilizes
                      P2–NaxLi0.22Mn0.78O2 even at low Na content (x = 0.11).
                      This is because the Na–Mn interaction is more favorable
                      for the P2 phase, and this energy preference remains almost
                      unchanged after desodiation. The absorption energy of Na at
                      Na sites close to LiTM is much stronger than at sites near
                      MnMn, and favors P2 phase. As the overall Na absorption
                      energy (dictated by Na–Mn repulsion) is mainly determined
                      by the nearest Na–Mn neighbor interaction, which does not
                      change much with desodiation, no phase transition to O2
                      occurs for NaxLi0.22Mn0.78O2 at x = 0.11. Overall, the phase
                      stability of Na-based layered oxide materials is driven by
                      electrostatic forces, which can be tuned by substitution of
                      Mn by a metal ion of appropriate charge and concentration.},
      cin          = {IMD-2},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IMD-2-20101013},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1039/D5CP02620B},
      url          = {https://juser.fz-juelich.de/record/1050081},
}