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.
BT - Chemical Communications DA - 06/2017 DO - 10.1039/C7CC02903A IS - 57 LA - eng N2 -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.
PY - 2017 SP - 7998 EP - 8001 ST - Chem. Commun. T2 - Chemical Communications TI - Fast Mg 2+ diffusion in Mo 3 (PO 4 ) 3 O for Mg batteries VL - 53 SN - 1359-7345 ER -