Ultrahigh energy density Li-ion batteries based on cathodes of 1D metals with -Li-N-B-N- repeating units in α-Li(x)BN₂ (1 ⩽ x ⩽ 3).

  title={Ultrahigh energy density Li-ion batteries based on cathodes of 1D metals with -Li-N-B-N- repeating units in $\alpha$-Li(x)BN₂ (1 ⩽ x ⩽ 3).},
  author={K{\'a}roly N{\'e}meth},
  journal={The Journal of chemical physics},
  volume={141 5},
  • K. Németh
  • Published 1 April 2014
  • Materials Science, Physics, Medicine, Chemistry
  • The Journal of chemical physics
Ultrahigh energy density batteries based on α-Li(x)BN2 (1 ⩽ x ⩽ 3) positive electrode materials are predicted using density functional theory calculations. The utilization of the reversible LiBN2 + 2 Li(+) + 2 e(-) ⇌ Li3BN2 electrochemical cell reaction leads to a voltage of 3.62 V (vs Li/Li(+)), theoretical energy densities of 3251 Wh/kg and 5927 Wh/l, with capacities of 899 mAh/g and 1638 mAh/cm(3), while the cell volume of α-Li3BN2 shrinks only 2.8% per two-electron transfer on charge. These… 
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