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Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries.

  • Author(s): Rong, Ziqin;
  • Xiao, Penghao;
  • Liu, Miao;
  • Huang, Wenxuan;
  • Hannah, Daniel C;
  • Scullin, William;
  • Persson, Kristin A;
  • Ceder, Gerbrand
  • et al.
Abstract

In this work, we identify a new potential Mg battery cathode structure Mo3(PO4)3O, which is predicted to exhibit ultra-fast Mg2+ diffusion and relatively high voltage based on first-principles density functional theory calculations. Nudged elastic band calculations reveal that the migration barrier of the percolation channel is only ∼80 meV, which is remarkably low, and comparable to the best Li-ion conductors. This low barrier is verified by ab initio molecular dynamics and kinetic Monte Carlo simulations. The voltage and specific energy are predicted to be ∼1.98 V and ∼173 W h kg-1, respectively. If confirmed by experiments, this material would have the highest known Mg mobility among inorganic compounds.

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